5-chloro-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline

C16H19ClN2O — CID 62100733

IUPAC5-chloro-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline
SMILESCOc1cccc(CN(C)Cc2ccc(Cl)cc2N)c1
InChIInChI=1S/C16H19ClN2O/c1-19(10-12-4-3-5-15(8-12)20-2)11-13-6-7-14(17)9-16(13)18/h3-9H,10-11,18H2,1-2H3
InChIKeyLGCLWNAKDRXREQ-UHFFFAOYSA-N
MW290.79 g/mol
LogP3.56
Rot. Bonds5

About 5-chloro-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline

5-chloro-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline (PubChem CID 62100733) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is 5-chloro-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline.

Molecular Properties

Compound Name5-chloro-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline
PubChem CID62100733
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name5-chloro-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline
SMILESCOc1cccc(CN(C)Cc2ccc(Cl)cc2N)c1
InChIInChI=1S/C16H19ClN2O/c1-19(10-12-4-3-5-15(8-12)20-2)11-13-6-7-14(17)9-16(13)18/h3-9H,10-11,18H2,1-2H3
InChIKeyLGCLWNAKDRXREQ-UHFFFAOYSA-N
XLogP3.56
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 53.56
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

N-[(2,5-difluorophenyl)methyl]-1-(3-methoxyphenyl)-N-methylmethanamine
CID 171329064
4-chloro-2-N-[(3-methoxyphenyl)methyl]-2-N-methylbenzene-1,2-diamine
CID 115468715
3-bromo-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline
CID 61420019
4-[[(3-methoxyphenyl)methyl-methylamino]methyl]-2-methylaniline
CID 61418042
[4-fluoro-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]phenyl]methanamine
CID 64769897
5-chloro-2-(chloromethyl)-N-[(3-methoxyphenyl)methyl]-N-methylaniline
CID 114846461
1-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-N-methylmethanamine
CID 22070460
5-chloro-2-[[3-methoxypropyl(methyl)amino]methyl]aniline
CID 62984797
[4-[[(3-chlorophenyl)methyl-methylamino]methyl]-2-methoxyphenyl]methanamine
CID 106785290
2-[[(3-methoxyphenyl)methyl-methylamino]methyl]benzonitrile
CID 60646313
3-chloro-N-[(3-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 61417614
[5-[[(3-methoxyphenyl)methyl-methylamino]methyl]-1,2-oxazol-3-yl]methanamine
CID 62412644

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline?
The IUPAC name of 5-chloro-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline (CID 62100733) is 5-chloro-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline.
What is the SMILES notation for 5-chloro-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline?
The canonical SMILES for 5-chloro-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline is COc1cccc(CN(C)Cc2ccc(Cl)cc2N)c1.
What is the InChIKey of 5-chloro-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline?
The InChIKey is LGCLWNAKDRXREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c1-19(10-12-4-3-5-15(8-12)20-2)11-13-6-7-14(17)9-16(13)18/h3-9H,10-11,18H2,1-2H3.
What are the key properties of 5-chloro-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline?
5-chloro-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline has a molecular weight of 290.79 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[(3-methoxyphenyl)methyl-methylamino]methyl]aniline is sourced from PubChem (CID 62100733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).