bis(1-(4-methylphenyl)ethanamine);1-(4-methylphenyl)ethanone;bis((1R)-N-[1-(4-methylphenyl)ethyl]-1-phenylethanamine);1-(4-methylphenyl)-N-[(1R)-1-phenylethyl]ethanimine;(1R)-1-phenylethanamine

C86H108N6O — CID 159994672

IUPACbis(1-(4-methylphenyl)ethanamine);1-(4-methylphenyl)ethanone;bis((1R)-N-[1-(4-methylphenyl)ethyl]-1-phenylethanamine);1-(4-methylphenyl)-N-[(1R)-1-phenylethyl]ethanimine;(1R)-1-phenylethanamine
SMILESC/C(=N\[C@H](C)c1ccccc1)c1ccc(C)cc1.CC(=O)c1ccc(C)cc1.C[C@@H](N)c1ccccc1.Cc1ccc(C(C)N)cc1.Cc1ccc(C(C)N)cc1.Cc1ccc(C(C)N[C@H](C)c2ccccc2)cc1.Cc1ccc(C(C)N[C@H](C)c2ccccc2)cc1
InChIInChI=1S/2C17H21N.C17H19N.2C9H13N.C9H10O.C8H11N/c3*1-13-9-11-17(12-10-13)15(3)18-14(2)16-7-5-4-6-8-16;3*1-7-3-5-9(6-4-7)8(2)10;1-7(9)8-5-3-2-4-6-8/h2*4-12,14-15,18H,1-3H3;4-12,14H,1-3H3;2*3-6,8H,10H2,1-2H3;3-6H,1-2H3;2-7H,9H2,1H3/b;;18-15+;;;;/t2*14-,15?;14-;;;;7-/m111...1/s1
InChIKeyOHJSORPOJYUCAR-NSZGIDACSA-N
MW1241.85 g/mol
LogP21.31
Rot. Bonds15

About bis(1-(4-methylphenyl)ethanamine);1-(4-methylphenyl)ethanone;bis((1R)-N-[1-(4-methylphenyl)ethyl]-1-phenylethanamine);1-(4-methylphenyl)-N-[(1R)-1-phenylethyl]ethanimine;(1R)-1-phenylethanamine

bis(1-(4-methylphenyl)ethanamine);1-(4-methylphenyl)ethanone;bis((1R)-N-[1-(4-methylphenyl)ethyl]-1-phenylethanamine);1-(4-methylphenyl)-N-[(1R)-1-phenylethyl]ethanimine;(1R)-1-phenylethanamine (PubChem CID 159994672) has the molecular formula C86H108N6O and a molecular weight of 1241.85 g/mol. Its IUPAC name is bis(1-(4-methylphenyl)ethanamine);1-(4-methylphenyl)ethanone;bis((1R)-N-[1-(4-methylphenyl)ethyl]-1-phenylethanamine);1-(4-methylphenyl)-N-[(1R)-1-phenylethyl]ethanimine;(1R)-1-phenylethanamine.

Molecular Properties

Compound Namebis(1-(4-methylphenyl)ethanamine);1-(4-methylphenyl)ethanone;bis((1R)-N-[1-(4-methylphenyl)ethyl]-1-phenylethanamine);1-(4-methylphenyl)-N-[(1R)-1-phenylethyl]ethanimine;(1R)-1-phenylethanamine
PubChem CID159994672
Molecular FormulaC86H108N6O
Molecular Weight1241.85 g/mol
Exact Mass1240.86
IUPAC Namebis(1-(4-methylphenyl)ethanamine);1-(4-methylphenyl)ethanone;bis((1R)-N-[1-(4-methylphenyl)ethyl]-1-phenylethanamine);1-(4-methylphenyl)-N-[(1R)-1-phenylethyl]ethanimine;(1R)-1-phenylethanamine
SMILESC/C(=N\[C@H](C)c1ccccc1)c1ccc(C)cc1.CC(=O)c1ccc(C)cc1.C[C@@H](N)c1ccccc1.Cc1ccc(C(C)N)cc1.Cc1ccc(C(C)N)cc1.Cc1ccc(C(C)N[C@H](C)c2ccccc2)cc1.Cc1ccc(C(C)N[C@H](C)c2ccccc2)cc1
InChIInChI=1S/2C17H21N.C17H19N.2C9H13N.C9H10O.C8H11N/c3*1-13-9-11-17(12-10-13)15(3)18-14(2)16-7-5-4-6-8-16;3*1-7-3-5-9(6-4-7)8(2)10;1-7(9)8-5-3-2-4-6-8/h2*4-12,14-15,18H,1-3H3;4-12,14H,1-3H3;2*3-6,8H,10H2,1-2H3;3-6H,1-2H3;2-7H,9H2,1H3/b;;18-15+;;;;/t2*14-,15?;14-;;;;7-/m111...1/s1
InChIKeyOHJSORPOJYUCAR-NSZGIDACSA-N
XLogP21.31
TPSA131.55 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001241.85
LogP ≤ 521.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze bis(1-(4-methylphenyl)ethanamine);1-(4-methylphenyl)ethanone;bis((1R)-N-[1-(4-methylphenyl)ethyl]-1-phenylethanamine);1-(4-methylphenyl)-N-[(1R)-1-phenylethyl]ethanimine;(1R)-1-phenylethanamine with MolForge

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Related Compounds

1-(4-methylphenyl)-N-[(1R)-1-phenylethyl]ethanimine
CID 58667257
N-[1-(4-methylphenyl)ethyl]-1-phenylethanimine
CID 22603744
1-phenylethanamine;1-phenylethanone;(NZ)-N-(1-phenylethylidene)hydroxylamine
CID 172954203
1-[4-(1-aminoethyl)phenyl]ethanone
CID 45086260
4-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 730323
(1R)-1-phenylethanamine;propan-2-one
CID 54416751
1-phenylethanamine;toluene
CID 143029898
(2R)-2-amino-N-[(1R)-1-(4-methylphenyl)ethyl]-2-phenylacetamide
CID 81357033
N-[(1R)-1-phenylethyl]-1-[4-(trifluoromethyl)phenyl]ethanimine
CID 11779029
2-ethoxyethyl N-(4-methylbenzoyl)-N'-[(1S)-1-phenylethyl]carbamimidate
CID 7296539
1-(4-methylphenyl)-N-[(1R)-1-phenylethyl]propan-1-amine
CID 81351883
2-(4-methylphenyl)-2-oxo-N-(1-phenylethyl)acetamide
CID 47121155

Frequently Asked Questions

What is the IUPAC name of bis(1-(4-methylphenyl)ethanamine);1-(4-methylphenyl)ethanone;bis((1R)-N-[1-(4-methylphenyl)ethyl]-1-phenylethanamine);1-(4-methylphenyl)-N-[(1R)-1-phenylethyl]ethanimine;(1R)-1-phenylethanamine?
The IUPAC name of bis(1-(4-methylphenyl)ethanamine);1-(4-methylphenyl)ethanone;bis((1R)-N-[1-(4-methylphenyl)ethyl]-1-phenylethanamine);1-(4-methylphenyl)-N-[(1R)-1-phenylethyl]ethanimine;(1R)-1-phenylethanamine (CID 159994672) is bis(1-(4-methylphenyl)ethanamine);1-(4-methylphenyl)ethanone;bis((1R)-N-[1-(4-methylphenyl)ethyl]-1-phenylethanamine);1-(4-methylphenyl)-N-[(1R)-1-phenylethyl]ethanimine;(1R)-1-phenylethanamine.
What is the SMILES notation for bis(1-(4-methylphenyl)ethanamine);1-(4-methylphenyl)ethanone;bis((1R)-N-[1-(4-methylphenyl)ethyl]-1-phenylethanamine);1-(4-methylphenyl)-N-[(1R)-1-phenylethyl]ethanimine;(1R)-1-phenylethanamine?
The canonical SMILES for bis(1-(4-methylphenyl)ethanamine);1-(4-methylphenyl)ethanone;bis((1R)-N-[1-(4-methylphenyl)ethyl]-1-phenylethanamine);1-(4-methylphenyl)-N-[(1R)-1-phenylethyl]ethanimine;(1R)-1-phenylethanamine is C/C(=N\[C@H](C)c1ccccc1)c1ccc(C)cc1.CC(=O)c1ccc(C)cc1.C[C@@H](N)c1ccccc1.Cc1ccc(C(C)N)cc1.Cc1ccc(C(C)N)cc1.Cc1ccc(C(C)N[C@H](C)c2ccccc2)cc1.Cc1ccc(C(C)N[C@H](C)c2ccccc2)cc1.
What is the InChIKey of bis(1-(4-methylphenyl)ethanamine);1-(4-methylphenyl)ethanone;bis((1R)-N-[1-(4-methylphenyl)ethyl]-1-phenylethanamine);1-(4-methylphenyl)-N-[(1R)-1-phenylethyl]ethanimine;(1R)-1-phenylethanamine?
The InChIKey is OHJSORPOJYUCAR-NSZGIDACSA-N. The full InChI is InChI=1S/2C17H21N.C17H19N.2C9H13N.C9H10O.C8H11N/c3*1-13-9-11-17(12-10-13)15(3)18-14(2)16-7-5-4-6-8-16;3*1-7-3-5-9(6-4-7)8(2)10;1-7(9)8-5-3-2-4-6-8/h2*4-12,14-15,18H,1-3H3;4-12,14H,1-3H3;2*3-6,8H,10H2,1-2H3;3-6H,1-2H3;2-7H,9H2,1H3/b;;18-15+;;;;/t2*14-,15?;14-;;;;7-/m111...1/s1.
What are the key properties of bis(1-(4-methylphenyl)ethanamine);1-(4-methylphenyl)ethanone;bis((1R)-N-[1-(4-methylphenyl)ethyl]-1-phenylethanamine);1-(4-methylphenyl)-N-[(1R)-1-phenylethyl]ethanimine;(1R)-1-phenylethanamine?
bis(1-(4-methylphenyl)ethanamine);1-(4-methylphenyl)ethanone;bis((1R)-N-[1-(4-methylphenyl)ethyl]-1-phenylethanamine);1-(4-methylphenyl)-N-[(1R)-1-phenylethyl]ethanimine;(1R)-1-phenylethanamine has a molecular weight of 1241.85 g/mol, XLogP of 21.31, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-(4-methylphenyl)ethanamine);1-(4-methylphenyl)ethanone;bis((1R)-N-[1-(4-methylphenyl)ethyl]-1-phenylethanamine);1-(4-methylphenyl)-N-[(1R)-1-phenylethyl]ethanimine;(1R)-1-phenylethanamine is sourced from PubChem (CID 159994672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).