3-N-[(2-chloro-6-methoxyphenyl)methyl]-4-methylbenzene-1,3-diamine

C15H17ClN2O — CID 103291779

IUPAC3-N-[(2-chloro-6-methoxyphenyl)methyl]-4-methylbenzene-1,3-diamine
SMILESCOc1cccc(Cl)c1CNc1cc(N)ccc1C
InChIInChI=1S/C15H17ClN2O/c1-10-6-7-11(17)8-14(10)18-9-12-13(16)4-3-5-15(12)19-2/h3-8,18H,9,17H2,1-2H3
InChIKeyHCBGUESWEATFNH-UHFFFAOYSA-N
MW276.77 g/mol
LogP3.85
Rot. Bonds4

About 3-N-[(2-chloro-6-methoxyphenyl)methyl]-4-methylbenzene-1,3-diamine

3-N-[(2-chloro-6-methoxyphenyl)methyl]-4-methylbenzene-1,3-diamine (PubChem CID 103291779) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is 3-N-[(2-chloro-6-methoxyphenyl)methyl]-4-methylbenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[(2-chloro-6-methoxyphenyl)methyl]-4-methylbenzene-1,3-diamine
PubChem CID103291779
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC Name3-N-[(2-chloro-6-methoxyphenyl)methyl]-4-methylbenzene-1,3-diamine
SMILESCOc1cccc(Cl)c1CNc1cc(N)ccc1C
InChIInChI=1S/C15H17ClN2O/c1-10-6-7-11(17)8-14(10)18-9-12-13(16)4-3-5-15(12)19-2/h3-8,18H,9,17H2,1-2H3
InChIKeyHCBGUESWEATFNH-UHFFFAOYSA-N
XLogP3.85
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 53.85
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

N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-2-methylaniline
CID 104815682
N-[(2-chloro-6-methoxyphenyl)methyl]-4-methylpyridin-3-amine
CID 113434216
2-N-[(2-chloro-6-methoxyphenyl)methyl]-4-methoxybenzene-1,2-diamine
CID 103291752
6-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-1,3-benzodioxol-5-amine
CID 104815788
1-N-[(2-chloro-6-methoxyphenyl)methyl]-4-fluoro-5-methoxybenzene-1,2-diamine
CID 103291747
5-[(2-chloro-6-methoxyphenyl)methylamino]-2-methylphenol
CID 107700839
5-chloro-N-[(2,6-dichlorophenyl)methyl]-2-methylaniline
CID 29273451
2-bromo-3-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]aniline
CID 103478606
3-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2-methylaniline
CID 107630358
N-[(2-chloro-6-methoxyphenyl)methyl]-2,4-difluoroaniline
CID 104815678
4-bromo-N-[(2-chloro-6-methoxyphenyl)methyl]-2,5-difluoroaniline
CID 107609933
4-chloro-N-[(2-chloro-6-methoxyphenyl)methyl]-2-iodoaniline
CID 107632429

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2-chloro-6-methoxyphenyl)methyl]-4-methylbenzene-1,3-diamine?
The IUPAC name of 3-N-[(2-chloro-6-methoxyphenyl)methyl]-4-methylbenzene-1,3-diamine (CID 103291779) is 3-N-[(2-chloro-6-methoxyphenyl)methyl]-4-methylbenzene-1,3-diamine.
What is the SMILES notation for 3-N-[(2-chloro-6-methoxyphenyl)methyl]-4-methylbenzene-1,3-diamine?
The canonical SMILES for 3-N-[(2-chloro-6-methoxyphenyl)methyl]-4-methylbenzene-1,3-diamine is COc1cccc(Cl)c1CNc1cc(N)ccc1C.
What is the InChIKey of 3-N-[(2-chloro-6-methoxyphenyl)methyl]-4-methylbenzene-1,3-diamine?
The InChIKey is HCBGUESWEATFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O/c1-10-6-7-11(17)8-14(10)18-9-12-13(16)4-3-5-15(12)19-2/h3-8,18H,9,17H2,1-2H3.
What are the key properties of 3-N-[(2-chloro-6-methoxyphenyl)methyl]-4-methylbenzene-1,3-diamine?
3-N-[(2-chloro-6-methoxyphenyl)methyl]-4-methylbenzene-1,3-diamine has a molecular weight of 276.77 g/mol, XLogP of 3.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2-chloro-6-methoxyphenyl)methyl]-4-methylbenzene-1,3-diamine is sourced from PubChem (CID 103291779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).