3-[(3,3-diphenylpropylamino)-(4-methoxyphenyl)methyl]aniline

C29H30N2O — CID 18347065

IUPAC3-[(3,3-diphenylpropylamino)-(4-methoxyphenyl)methyl]aniline
SMILESCOc1ccc(C(NCCC(c2ccccc2)c2ccccc2)c2cccc(N)c2)cc1
InChIInChI=1S/C29H30N2O/c1-32-27-17-15-24(16-18-27)29(25-13-8-14-26(30)21-25)31-20-19-28(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-18,21,28-29,31H,19-20,30H2,1H3
InChIKeyFGEAYWDDAOHJDL-UHFFFAOYSA-N
MW422.57 g/mol
LogP6.18
Rot. Bonds9

About 3-[(3,3-diphenylpropylamino)-(4-methoxyphenyl)methyl]aniline

3-[(3,3-diphenylpropylamino)-(4-methoxyphenyl)methyl]aniline (PubChem CID 18347065) has the molecular formula C29H30N2O and a molecular weight of 422.57 g/mol. Its IUPAC name is 3-[(3,3-diphenylpropylamino)-(4-methoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name3-[(3,3-diphenylpropylamino)-(4-methoxyphenyl)methyl]aniline
PubChem CID18347065
Molecular FormulaC29H30N2O
Molecular Weight422.57 g/mol
Exact Mass422.24
IUPAC Name3-[(3,3-diphenylpropylamino)-(4-methoxyphenyl)methyl]aniline
SMILESCOc1ccc(C(NCCC(c2ccccc2)c2ccccc2)c2cccc(N)c2)cc1
InChIInChI=1S/C29H30N2O/c1-32-27-17-15-24(16-18-27)29(25-13-8-14-26(30)21-25)31-20-19-28(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-18,21,28-29,31H,19-20,30H2,1H3
InChIKeyFGEAYWDDAOHJDL-UHFFFAOYSA-N
XLogP6.18
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-cyclohexylethylamino)-(4-methoxyphenyl)methyl]aniline
CID 18334181
3-[[[(1R)-1-cyclohexylethyl]amino]-(4-methoxyphenyl)methyl]aniline
CID 70189187
N-[(2R)-1-(4-methoxyphenyl)propan-2-yl]-3,3-diphenylpropan-1-amine
CID 1378355
2-ethoxy-N-[(4-methoxyphenyl)-phenylmethyl]ethanamine
CID 43403754
N-[(3-chlorophenyl)-(4-methoxyphenyl)methyl]propan-1-amine
CID 43495020
2,2,2-trifluoro-N-[(4-methoxyphenyl)-phenylmethyl]ethanamine
CID 43167014
N-[(4-methoxyphenyl)-phenylmethyl]prop-2-yn-1-amine
CID 43235878
3-[(4-fluorophenyl)-(3-phenylpropylamino)methyl]aniline
CID 18334158
N-[(3-iodophenyl)-(4-methoxyphenyl)methyl]ethanamine
CID 43489185
3-[1-(4-methoxyphenyl)sulfanylethyl]aniline
CID 61261653
N-[(3-aminophenyl)-(4-methoxyphenyl)methyl]-3-fluorobenzamide
CID 18334245
N-[3-(4-methoxyphenyl)-3-phenylpropyl]pyridin-2-amine
CID 54373068

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-diphenylpropylamino)-(4-methoxyphenyl)methyl]aniline?
The IUPAC name of 3-[(3,3-diphenylpropylamino)-(4-methoxyphenyl)methyl]aniline (CID 18347065) is 3-[(3,3-diphenylpropylamino)-(4-methoxyphenyl)methyl]aniline.
What is the SMILES notation for 3-[(3,3-diphenylpropylamino)-(4-methoxyphenyl)methyl]aniline?
The canonical SMILES for 3-[(3,3-diphenylpropylamino)-(4-methoxyphenyl)methyl]aniline is COc1ccc(C(NCCC(c2ccccc2)c2ccccc2)c2cccc(N)c2)cc1.
What is the InChIKey of 3-[(3,3-diphenylpropylamino)-(4-methoxyphenyl)methyl]aniline?
The InChIKey is FGEAYWDDAOHJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O/c1-32-27-17-15-24(16-18-27)29(25-13-8-14-26(30)21-25)31-20-19-28(22-9-4-2-5-10-22)23-11-6-3-7-12-23/h2-18,21,28-29,31H,19-20,30H2,1H3.
What are the key properties of 3-[(3,3-diphenylpropylamino)-(4-methoxyphenyl)methyl]aniline?
3-[(3,3-diphenylpropylamino)-(4-methoxyphenyl)methyl]aniline has a molecular weight of 422.57 g/mol, XLogP of 6.18, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-diphenylpropylamino)-(4-methoxyphenyl)methyl]aniline is sourced from PubChem (CID 18347065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).