1-methyl-3-[(2R,4R)-2-methyl-4-phenylpentyl]benzene;(2S)-1-(3-methylphenyl)propan-2-amine;1-(3-methylphenyl)propan-2-one;(1S)-1-phenylethanamine

C47H62N2O — CID 159443261

IUPAC1-methyl-3-[(2R,4R)-2-methyl-4-phenylpentyl]benzene;(2S)-1-(3-methylphenyl)propan-2-amine;1-(3-methylphenyl)propan-2-one;(1S)-1-phenylethanamine
SMILESCC(=O)Cc1cccc(C)c1.C[C@H](N)c1ccccc1.Cc1cccc(C[C@H](C)C[C@@H](C)c2ccccc2)c1.Cc1cccc(C[C@H](C)N)c1
InChIInChI=1S/C19H24.C10H15N.C10H12O.C8H11N/c1-15-8-7-9-18(13-15)14-16(2)12-17(3)19-10-5-4-6-11-19;2*1-8-4-3-5-10(6-8)7-9(2)11;1-7(9)8-5-3-2-4-6-8/h4-11,13,16-17H,12,14H2,1-3H3;3-6,9H,7,11H2,1-2H3;3-6H,7H2,1-2H3;2-7H,9H2,1H3/t16-,17-;9-;;7-/m10.0/s1
InChIKeyLSKYYWXCBZVFOW-MRZYUECPSA-N
MW671.03 g/mol
LogP11.08
Rot. Bonds10

About 1-methyl-3-[(2R,4R)-2-methyl-4-phenylpentyl]benzene;(2S)-1-(3-methylphenyl)propan-2-amine;1-(3-methylphenyl)propan-2-one;(1S)-1-phenylethanamine

1-methyl-3-[(2R,4R)-2-methyl-4-phenylpentyl]benzene;(2S)-1-(3-methylphenyl)propan-2-amine;1-(3-methylphenyl)propan-2-one;(1S)-1-phenylethanamine (PubChem CID 159443261) has the molecular formula C47H62N2O and a molecular weight of 671.03 g/mol. Its IUPAC name is 1-methyl-3-[(2R,4R)-2-methyl-4-phenylpentyl]benzene;(2S)-1-(3-methylphenyl)propan-2-amine;1-(3-methylphenyl)propan-2-one;(1S)-1-phenylethanamine.

Molecular Properties

Compound Name1-methyl-3-[(2R,4R)-2-methyl-4-phenylpentyl]benzene;(2S)-1-(3-methylphenyl)propan-2-amine;1-(3-methylphenyl)propan-2-one;(1S)-1-phenylethanamine
PubChem CID159443261
Molecular FormulaC47H62N2O
Molecular Weight671.03 g/mol
Exact Mass670.49
IUPAC Name1-methyl-3-[(2R,4R)-2-methyl-4-phenylpentyl]benzene;(2S)-1-(3-methylphenyl)propan-2-amine;1-(3-methylphenyl)propan-2-one;(1S)-1-phenylethanamine
SMILESCC(=O)Cc1cccc(C)c1.C[C@H](N)c1ccccc1.Cc1cccc(C[C@H](C)C[C@@H](C)c2ccccc2)c1.Cc1cccc(C[C@H](C)N)c1
InChIInChI=1S/C19H24.C10H15N.C10H12O.C8H11N/c1-15-8-7-9-18(13-15)14-16(2)12-17(3)19-10-5-4-6-11-19;2*1-8-4-3-5-10(6-8)7-9(2)11;1-7(9)8-5-3-2-4-6-8/h4-11,13,16-17H,12,14H2,1-3H3;3-6,9H,7,11H2,1-2H3;3-6H,7H2,1-2H3;2-7H,9H2,1H3/t16-,17-;9-;;7-/m10.0/s1
InChIKeyLSKYYWXCBZVFOW-MRZYUECPSA-N
XLogP11.08
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.03
LogP ≤ 511.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(2R,4R)-2-methyl-4-phenylpentyl]benzene;(2S)-1-(3-methylphenyl)propan-2-amine;1-(3-methylphenyl)propan-2-one;(1S)-1-phenylethanamine?
The IUPAC name of 1-methyl-3-[(2R,4R)-2-methyl-4-phenylpentyl]benzene;(2S)-1-(3-methylphenyl)propan-2-amine;1-(3-methylphenyl)propan-2-one;(1S)-1-phenylethanamine (CID 159443261) is 1-methyl-3-[(2R,4R)-2-methyl-4-phenylpentyl]benzene;(2S)-1-(3-methylphenyl)propan-2-amine;1-(3-methylphenyl)propan-2-one;(1S)-1-phenylethanamine.
What is the SMILES notation for 1-methyl-3-[(2R,4R)-2-methyl-4-phenylpentyl]benzene;(2S)-1-(3-methylphenyl)propan-2-amine;1-(3-methylphenyl)propan-2-one;(1S)-1-phenylethanamine?
The canonical SMILES for 1-methyl-3-[(2R,4R)-2-methyl-4-phenylpentyl]benzene;(2S)-1-(3-methylphenyl)propan-2-amine;1-(3-methylphenyl)propan-2-one;(1S)-1-phenylethanamine is CC(=O)Cc1cccc(C)c1.C[C@H](N)c1ccccc1.Cc1cccc(C[C@H](C)C[C@@H](C)c2ccccc2)c1.Cc1cccc(C[C@H](C)N)c1.
What is the InChIKey of 1-methyl-3-[(2R,4R)-2-methyl-4-phenylpentyl]benzene;(2S)-1-(3-methylphenyl)propan-2-amine;1-(3-methylphenyl)propan-2-one;(1S)-1-phenylethanamine?
The InChIKey is LSKYYWXCBZVFOW-MRZYUECPSA-N. The full InChI is InChI=1S/C19H24.C10H15N.C10H12O.C8H11N/c1-15-8-7-9-18(13-15)14-16(2)12-17(3)19-10-5-4-6-11-19;2*1-8-4-3-5-10(6-8)7-9(2)11;1-7(9)8-5-3-2-4-6-8/h4-11,13,16-17H,12,14H2,1-3H3;3-6,9H,7,11H2,1-2H3;3-6H,7H2,1-2H3;2-7H,9H2,1H3/t16-,17-;9-;;7-/m10.0/s1.
What are the key properties of 1-methyl-3-[(2R,4R)-2-methyl-4-phenylpentyl]benzene;(2S)-1-(3-methylphenyl)propan-2-amine;1-(3-methylphenyl)propan-2-one;(1S)-1-phenylethanamine?
1-methyl-3-[(2R,4R)-2-methyl-4-phenylpentyl]benzene;(2S)-1-(3-methylphenyl)propan-2-amine;1-(3-methylphenyl)propan-2-one;(1S)-1-phenylethanamine has a molecular weight of 671.03 g/mol, XLogP of 11.08, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(2R,4R)-2-methyl-4-phenylpentyl]benzene;(2S)-1-(3-methylphenyl)propan-2-amine;1-(3-methylphenyl)propan-2-one;(1S)-1-phenylethanamine is sourced from PubChem (CID 159443261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).