3-[methylamino-(2,3,4-trimethylphenyl)methyl]aniline

C17H22N2 — CID 116951923

IUPAC3-[methylamino-(2,3,4-trimethylphenyl)methyl]aniline
SMILESCNC(c1cccc(N)c1)c1ccc(C)c(C)c1C
InChIInChI=1S/C17H22N2/c1-11-8-9-16(13(3)12(11)2)17(19-4)14-6-5-7-15(18)10-14/h5-10,17,19H,18H2,1-4H3
InChIKeyLZXHLUFSNATKDB-UHFFFAOYSA-N
MW254.38 g/mol
LogP3.50
Rot. Bonds3

About 3-[methylamino-(2,3,4-trimethylphenyl)methyl]aniline

3-[methylamino-(2,3,4-trimethylphenyl)methyl]aniline (PubChem CID 116951923) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 3-[methylamino-(2,3,4-trimethylphenyl)methyl]aniline.

Molecular Properties

Compound Name3-[methylamino-(2,3,4-trimethylphenyl)methyl]aniline
PubChem CID116951923
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name3-[methylamino-(2,3,4-trimethylphenyl)methyl]aniline
SMILESCNC(c1cccc(N)c1)c1ccc(C)c(C)c1C
InChIInChI=1S/C17H22N2/c1-11-8-9-16(13(3)12(11)2)17(19-4)14-6-5-7-15(18)10-14/h5-10,17,19H,18H2,1-4H3
InChIKeyLZXHLUFSNATKDB-UHFFFAOYSA-N
XLogP3.50
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[methylamino-(2-methyl-5-propan-2-ylphenyl)methyl]aniline
CID 116951893
3-[methylamino-(3-methylthiophen-2-yl)methyl]aniline
CID 116951934
1-(2,3-dimethylphenyl)-1-(3-iodophenyl)-N-methylmethanamine
CID 115850509
1-(2,3-dimethylphenyl)-1-(3-fluorophenyl)-N-methylmethanamine
CID 55085138
3-[1-benzothiophen-3-yl(methylamino)methyl]aniline
CID 116951922
1-(2,3-dimethylphenyl)-1-(3-ethylphenyl)-N-methylmethanamine
CID 105018436
1-(2,3-dimethylphenyl)-1-(4-fluoro-3-methylphenyl)-N-methylmethanamine
CID 62548369
1-(2,3-difluoro-4-methylphenyl)-1-(3-iodophenyl)-N-methylmethanamine
CID 107515336
1-(3,4-diethylphenyl)-1-(2,3-dimethylphenyl)-N-methylmethanamine
CID 115482234
1-(2,5-dimethylphenyl)-1-(3-iodophenyl)-N-methylmethanamine
CID 43483766
1-(3,5-dimethoxyphenyl)-1-(2,3-dimethylphenyl)-N-methylmethanamine
CID 115850471
4-[(2,4-dimethylphenyl)-(methylamino)methyl]aniline
CID 116952017

Frequently Asked Questions

What is the IUPAC name of 3-[methylamino-(2,3,4-trimethylphenyl)methyl]aniline?
The IUPAC name of 3-[methylamino-(2,3,4-trimethylphenyl)methyl]aniline (CID 116951923) is 3-[methylamino-(2,3,4-trimethylphenyl)methyl]aniline.
What is the SMILES notation for 3-[methylamino-(2,3,4-trimethylphenyl)methyl]aniline?
The canonical SMILES for 3-[methylamino-(2,3,4-trimethylphenyl)methyl]aniline is CNC(c1cccc(N)c1)c1ccc(C)c(C)c1C.
What is the InChIKey of 3-[methylamino-(2,3,4-trimethylphenyl)methyl]aniline?
The InChIKey is LZXHLUFSNATKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2/c1-11-8-9-16(13(3)12(11)2)17(19-4)14-6-5-7-15(18)10-14/h5-10,17,19H,18H2,1-4H3.
What are the key properties of 3-[methylamino-(2,3,4-trimethylphenyl)methyl]aniline?
3-[methylamino-(2,3,4-trimethylphenyl)methyl]aniline has a molecular weight of 254.38 g/mol, XLogP of 3.50, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methylamino-(2,3,4-trimethylphenyl)methyl]aniline is sourced from PubChem (CID 116951923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).