2-chloro-N-methyl-4-(methylaminomethyl)-N-[(4-methylphenyl)methyl]aniline

C17H21ClN2 — CID 81149069

IUPAC2-chloro-N-methyl-4-(methylaminomethyl)-N-[(4-methylphenyl)methyl]aniline
SMILESCNCc1ccc(N(C)Cc2ccc(C)cc2)c(Cl)c1
InChIInChI=1S/C17H21ClN2/c1-13-4-6-14(7-5-13)12-20(3)17-9-8-15(11-19-2)10-16(17)18/h4-10,19H,11-12H2,1-3H3
InChIKeyRWZIHWYQDCDCTM-UHFFFAOYSA-N
MW288.82 g/mol
LogP4.00
Rot. Bonds5

About 2-chloro-N-methyl-4-(methylaminomethyl)-N-[(4-methylphenyl)methyl]aniline

2-chloro-N-methyl-4-(methylaminomethyl)-N-[(4-methylphenyl)methyl]aniline (PubChem CID 81149069) has the molecular formula C17H21ClN2 and a molecular weight of 288.82 g/mol. Its IUPAC name is 2-chloro-N-methyl-4-(methylaminomethyl)-N-[(4-methylphenyl)methyl]aniline.

Molecular Properties

Compound Name2-chloro-N-methyl-4-(methylaminomethyl)-N-[(4-methylphenyl)methyl]aniline
PubChem CID81149069
Molecular FormulaC17H21ClN2
Molecular Weight288.82 g/mol
Exact Mass288.14
IUPAC Name2-chloro-N-methyl-4-(methylaminomethyl)-N-[(4-methylphenyl)methyl]aniline
SMILESCNCc1ccc(N(C)Cc2ccc(C)cc2)c(Cl)c1
InChIInChI=1S/C17H21ClN2/c1-13-4-6-14(7-5-13)12-20(3)17-9-8-15(11-19-2)10-16(17)18/h4-10,19H,11-12H2,1-3H3
InChIKeyRWZIHWYQDCDCTM-UHFFFAOYSA-N
XLogP4.00
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.82
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(3-fluorophenyl)methyl]-N-methyl-4-(methylaminomethyl)aniline
CID 81149545
2-chloro-N-methyl-4-(methylaminomethyl)-N-(thiophen-3-ylmethyl)aniline
CID 81148615
2-chloro-N-methyl-4-(methylaminomethyl)-N-propylaniline
CID 81149144
N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-4-(methylaminomethyl)aniline
CID 81148561
5-chloro-N-methyl-4-(methylaminomethyl)-N-[(4-methylphenyl)methyl]pyridin-2-amine
CID 114925260
2-chloro-N-methyl-4-(methylaminomethyl)-N-(2-pyridin-4-ylethyl)aniline
CID 81148547
N-butan-2-yl-2-chloro-N-methyl-4-(methylaminomethyl)aniline
CID 81148692
3-[[2-chloro-N-methyl-4-(methylaminomethyl)anilino]methyl]cyclobutan-1-ol
CID 81150733
2-chloro-N-methyl-4-(propylaminomethyl)-N-(pyridin-4-ylmethyl)aniline
CID 81147195
5-chloro-2-(ethylaminomethyl)-N-methyl-N-[(4-methylphenyl)methyl]aniline
CID 114847739
N-[(3-bromophenyl)methyl]-2-chloro-4-(ethylaminomethyl)-N-methylaniline
CID 81148254
4-[(tert-butylamino)methyl]-2-chloro-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 81146499

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-methyl-4-(methylaminomethyl)-N-[(4-methylphenyl)methyl]aniline?
The IUPAC name of 2-chloro-N-methyl-4-(methylaminomethyl)-N-[(4-methylphenyl)methyl]aniline (CID 81149069) is 2-chloro-N-methyl-4-(methylaminomethyl)-N-[(4-methylphenyl)methyl]aniline.
What is the SMILES notation for 2-chloro-N-methyl-4-(methylaminomethyl)-N-[(4-methylphenyl)methyl]aniline?
The canonical SMILES for 2-chloro-N-methyl-4-(methylaminomethyl)-N-[(4-methylphenyl)methyl]aniline is CNCc1ccc(N(C)Cc2ccc(C)cc2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-methyl-4-(methylaminomethyl)-N-[(4-methylphenyl)methyl]aniline?
The InChIKey is RWZIHWYQDCDCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2/c1-13-4-6-14(7-5-13)12-20(3)17-9-8-15(11-19-2)10-16(17)18/h4-10,19H,11-12H2,1-3H3.
What are the key properties of 2-chloro-N-methyl-4-(methylaminomethyl)-N-[(4-methylphenyl)methyl]aniline?
2-chloro-N-methyl-4-(methylaminomethyl)-N-[(4-methylphenyl)methyl]aniline has a molecular weight of 288.82 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-methyl-4-(methylaminomethyl)-N-[(4-methylphenyl)methyl]aniline is sourced from PubChem (CID 81149069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).