6-[amino(methyl)amino]-3-[(1R)-1-(3,4-dimethylphenyl)propyl]-2-methylaniline;ethyl formate

C22H33N3O2 — CID 154680526

IUPAC6-[amino(methyl)amino]-3-[(1R)-1-(3,4-dimethylphenyl)propyl]-2-methylaniline;ethyl formate
SMILESCCOC=O.CC[C@H](c1ccc(C)c(C)c1)c1ccc(N(C)N)c(N)c1C
InChIInChI=1S/C19H27N3.C3H6O2/c1-6-16(15-8-7-12(2)13(3)11-15)17-9-10-18(22(5)21)19(20)14(17)4;1-2-5-3-4/h7-11,16H,6,20-21H2,1-5H3;3H,2H2,1H3/t16-;/m1./s1
InChIKeyKFIWETQKLIDNRF-PKLMIRHRSA-N
MW371.53 g/mol
LogP4.23
Rot. Bonds6

About 6-[amino(methyl)amino]-3-[(1R)-1-(3,4-dimethylphenyl)propyl]-2-methylaniline;ethyl formate

6-[amino(methyl)amino]-3-[(1R)-1-(3,4-dimethylphenyl)propyl]-2-methylaniline;ethyl formate (PubChem CID 154680526) has the molecular formula C22H33N3O2 and a molecular weight of 371.53 g/mol. Its IUPAC name is 6-[amino(methyl)amino]-3-[(1R)-1-(3,4-dimethylphenyl)propyl]-2-methylaniline;ethyl formate.

Molecular Properties

Compound Name6-[amino(methyl)amino]-3-[(1R)-1-(3,4-dimethylphenyl)propyl]-2-methylaniline;ethyl formate
PubChem CID154680526
Molecular FormulaC22H33N3O2
Molecular Weight371.53 g/mol
Exact Mass371.26
IUPAC Name6-[amino(methyl)amino]-3-[(1R)-1-(3,4-dimethylphenyl)propyl]-2-methylaniline;ethyl formate
SMILESCCOC=O.CC[C@H](c1ccc(C)c(C)c1)c1ccc(N(C)N)c(N)c1C
InChIInChI=1S/C19H27N3.C3H6O2/c1-6-16(15-8-7-12(2)13(3)11-15)17-9-10-18(22(5)21)19(20)14(17)4;1-2-5-3-4/h7-11,16H,6,20-21H2,1-5H3;3H,2H2,1H3/t16-;/m1./s1
InChIKeyKFIWETQKLIDNRF-PKLMIRHRSA-N
XLogP4.23
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate
CID 142376286
ethyl (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 155178960
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(8-fluoro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)methyl]-4-methylphenyl]propanoic acid
CID 155178737
benzyl 3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-methoxyphenyl)methoxymethyl]-4-methylphenyl]-2-methylpropanoate
CID 155179042
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4-ethyl-6,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 135138777
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid
CID 154680493
ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(5-methyl-1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate
CID 142408110
3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-[(4,6-dimethyl-3-oxo-1,4-diazepan-1-yl)methyl]-4-methylphenyl]-2,2-dimethylpropanoic acid
CID 135138819
(3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[4-methyl-3-[(7-oxo-2-propan-2-yl-2,3,5,6-tetrahydropyrido[2,3-f][1,4]oxazepin-4-yl)methyl]phenyl]propanoic acid
CID 154680510
(1R)-1-(3,4-dimethylphenyl)-2-methylbutan-1-amine
CID 131078048
ethyl 2-(3,4-dimethylphenyl)-2-sulfanylacetate
CID 57237748
1,2-dimethyl-4-(3-methylpentan-2-yl)benzene
CID 54500357

Frequently Asked Questions

What is the IUPAC name of 6-[amino(methyl)amino]-3-[(1R)-1-(3,4-dimethylphenyl)propyl]-2-methylaniline;ethyl formate?
The IUPAC name of 6-[amino(methyl)amino]-3-[(1R)-1-(3,4-dimethylphenyl)propyl]-2-methylaniline;ethyl formate (CID 154680526) is 6-[amino(methyl)amino]-3-[(1R)-1-(3,4-dimethylphenyl)propyl]-2-methylaniline;ethyl formate.
What is the SMILES notation for 6-[amino(methyl)amino]-3-[(1R)-1-(3,4-dimethylphenyl)propyl]-2-methylaniline;ethyl formate?
The canonical SMILES for 6-[amino(methyl)amino]-3-[(1R)-1-(3,4-dimethylphenyl)propyl]-2-methylaniline;ethyl formate is CCOC=O.CC[C@H](c1ccc(C)c(C)c1)c1ccc(N(C)N)c(N)c1C.
What is the InChIKey of 6-[amino(methyl)amino]-3-[(1R)-1-(3,4-dimethylphenyl)propyl]-2-methylaniline;ethyl formate?
The InChIKey is KFIWETQKLIDNRF-PKLMIRHRSA-N. The full InChI is InChI=1S/C19H27N3.C3H6O2/c1-6-16(15-8-7-12(2)13(3)11-15)17-9-10-18(22(5)21)19(20)14(17)4;1-2-5-3-4/h7-11,16H,6,20-21H2,1-5H3;3H,2H2,1H3/t16-;/m1./s1.
What are the key properties of 6-[amino(methyl)amino]-3-[(1R)-1-(3,4-dimethylphenyl)propyl]-2-methylaniline;ethyl formate?
6-[amino(methyl)amino]-3-[(1R)-1-(3,4-dimethylphenyl)propyl]-2-methylaniline;ethyl formate has a molecular weight of 371.53 g/mol, XLogP of 4.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[amino(methyl)amino]-3-[(1R)-1-(3,4-dimethylphenyl)propyl]-2-methylaniline;ethyl formate is sourced from PubChem (CID 154680526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).