3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]aniline

C18H22N2O — CID 43460831

IUPAC3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]aniline
SMILESCOc1ccc(CN(Cc2cccc(N)c2)C2CC2)cc1
InChIInChI=1S/C18H22N2O/c1-21-18-9-5-14(6-10-18)12-20(17-7-8-17)13-15-3-2-4-16(19)11-15/h2-6,9-11,17H,7-8,12-13,19H2,1H3
InChIKeyYHSYLBQOKZLHRO-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.44
Rot. Bonds6

About 3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]aniline

3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]aniline (PubChem CID 43460831) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]aniline.

Molecular Properties

Compound Name3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]aniline
PubChem CID43460831
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]aniline
SMILESCOc1ccc(CN(Cc2cccc(N)c2)C2CC2)cc1
InChIInChI=1S/C18H22N2O/c1-21-18-9-5-14(6-10-18)12-20(17-7-8-17)13-15-3-2-4-16(19)11-15/h2-6,9-11,17H,7-8,12-13,19H2,1H3
InChIKeyYHSYLBQOKZLHRO-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-[[benzyl(cyclopropyl)amino]methyl]-5-methoxyaniline
CID 81145623
3-[[cyclopropyl-[(3,5-dimethylphenyl)methyl]amino]methyl]aniline
CID 61030225
3-[[cyclopropyl-[(3,4-dichlorophenyl)methyl]amino]methyl]aniline
CID 43460843
3-[[cyclopropyl(thiophen-3-ylmethyl)amino]methyl]aniline
CID 43646266
3-[[cyclopentyl(ethyl)amino]methyl]aniline
CID 43459100
[3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]phenyl]-piperidin-1-ylmethanone
CID 87023404
3-[[cyclopropyl(prop-2-enyl)amino]methyl]aniline
CID 115563307
N-[(4-methoxyphenyl)methyl]-N-[[1-[(3-methoxyphenyl)methyl]pyrrol-2-yl]methyl]cyclopropanamine
CID 42795161
4-[[(3-aminophenyl)methyl-cyclopropylamino]methyl]pyridine-2-carbonitrile
CID 63880970
3-[[cyclopropyl-[(1-methylpyrazol-3-yl)methyl]amino]methyl]aniline
CID 82865728
4-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-N-[(3-methoxyphenyl)methyl]cyclohexane-1,4-diamine
CID 23818696
N-ethyl-N-[(4-methoxyphenyl)methyl]cyclohexanamine
CID 112818440

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]aniline?
The IUPAC name of 3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]aniline (CID 43460831) is 3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]aniline.
What is the SMILES notation for 3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]aniline?
The canonical SMILES for 3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]aniline is COc1ccc(CN(Cc2cccc(N)c2)C2CC2)cc1.
What is the InChIKey of 3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]aniline?
The InChIKey is YHSYLBQOKZLHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-21-18-9-5-14(6-10-18)12-20(17-7-8-17)13-15-3-2-4-16(19)11-15/h2-6,9-11,17H,7-8,12-13,19H2,1H3.
What are the key properties of 3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]aniline?
3-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]aniline 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-[[cyclopropyl-[(4-methoxyphenyl)methyl]amino]methyl]aniline is sourced from PubChem (CID 43460831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).