3-[[benzyl(cyclopropyl)amino]methyl]-5-methoxyaniline

C18H22N2O — CID 81145623

IUPAC3-[[benzyl(cyclopropyl)amino]methyl]-5-methoxyaniline
SMILESCOc1cc(N)cc(CN(Cc2ccccc2)C2CC2)c1
InChIInChI=1S/C18H22N2O/c1-21-18-10-15(9-16(19)11-18)13-20(17-7-8-17)12-14-5-3-2-4-6-14/h2-6,9-11,17H,7-8,12-13,19H2,1H3
InChIKeyJBSNWAMOCLMIAM-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.44
Rot. Bonds6

About 3-[[benzyl(cyclopropyl)amino]methyl]-5-methoxyaniline

3-[[benzyl(cyclopropyl)amino]methyl]-5-methoxyaniline (PubChem CID 81145623) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 3-[[benzyl(cyclopropyl)amino]methyl]-5-methoxyaniline.

Molecular Properties

Compound Name3-[[benzyl(cyclopropyl)amino]methyl]-5-methoxyaniline
PubChem CID81145623
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name3-[[benzyl(cyclopropyl)amino]methyl]-5-methoxyaniline
SMILESCOc1cc(N)cc(CN(Cc2ccccc2)C2CC2)c1
InChIInChI=1S/C18H22N2O/c1-21-18-10-15(9-16(19)11-18)13-20(17-7-8-17)12-14-5-3-2-4-6-14/h2-6,9-11,17H,7-8,12-13,19H2,1H3
InChIKeyJBSNWAMOCLMIAM-UHFFFAOYSA-N
XLogP3.44
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]aniline
CID 43460831
3-[[cyclopentyl(ethyl)amino]methyl]-5-methoxyaniline
CID 81149127
3-[(3-amino-5-methoxyphenyl)methyl-cyclobutylamino]propan-1-ol
CID 102860071
3-N,3-N-dibenzyl-5-methoxybenzene-1,3-diamine
CID 130162823
3-methoxy-5-[[methyl(3-phenylpropyl)amino]methyl]aniline
CID 81146091
3-[[cyclopropyl-[(3,5-dimethylphenyl)methyl]amino]methyl]aniline
CID 61030225
3-N-benzyl-5-methoxy-3-N-methylbenzene-1,3-diamine
CID 80726366
4-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-N-[(3-methoxyphenyl)methyl]cyclohexane-1,4-diamine
CID 23818696
(2S)-1-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]amino]-3-phenoxypropan-2-ol
CID 93160470
N,N-dibenzylcyclobutanamine
CID 70822586
N-[[4-(aminomethyl)phenyl]methyl]-N-benzylcyclopropanamine
CID 43575847
2-[[benzyl(cyclopropyl)amino]methyl]aniline
CID 43460969

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl(cyclopropyl)amino]methyl]-5-methoxyaniline?
The IUPAC name of 3-[[benzyl(cyclopropyl)amino]methyl]-5-methoxyaniline (CID 81145623) is 3-[[benzyl(cyclopropyl)amino]methyl]-5-methoxyaniline.
What is the SMILES notation for 3-[[benzyl(cyclopropyl)amino]methyl]-5-methoxyaniline?
The canonical SMILES for 3-[[benzyl(cyclopropyl)amino]methyl]-5-methoxyaniline is COc1cc(N)cc(CN(Cc2ccccc2)C2CC2)c1.
What is the InChIKey of 3-[[benzyl(cyclopropyl)amino]methyl]-5-methoxyaniline?
The InChIKey is JBSNWAMOCLMIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-21-18-10-15(9-16(19)11-18)13-20(17-7-8-17)12-14-5-3-2-4-6-14/h2-6,9-11,17H,7-8,12-13,19H2,1H3.
What are the key properties of 3-[[benzyl(cyclopropyl)amino]methyl]-5-methoxyaniline?
3-[[benzyl(cyclopropyl)amino]methyl]-5-methoxyaniline has a molecular weight of 282.39 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl(cyclopropyl)amino]methyl]-5-methoxyaniline is sourced from PubChem (CID 81145623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).