1-chloro-N-methyl-1-(4-methylphenyl)methanamine

C9H12ClN — CID 116962024

IUPAC1-chloro-N-methyl-1-(4-methylphenyl)methanamine
SMILESCNC(Cl)c1ccc(C)cc1
InChIInChI=1S/C9H12ClN/c1-7-3-5-8(6-4-7)9(10)11-2/h3-6,9,11H,1-2H3
InChIKeyLPOPRQSQPWXETD-UHFFFAOYSA-N
MW169.65 g/mol
LogP2.45
Rot. Bonds2

About 1-chloro-N-methyl-1-(4-methylphenyl)methanamine

1-chloro-N-methyl-1-(4-methylphenyl)methanamine (PubChem CID 116962024) has the molecular formula C9H12ClN and a molecular weight of 169.65 g/mol. Its IUPAC name is 1-chloro-N-methyl-1-(4-methylphenyl)methanamine.

Molecular Properties

Compound Name1-chloro-N-methyl-1-(4-methylphenyl)methanamine
PubChem CID116962024
Molecular FormulaC9H12ClN
Molecular Weight169.65 g/mol
Exact Mass169.07
IUPAC Name1-chloro-N-methyl-1-(4-methylphenyl)methanamine
SMILESCNC(Cl)c1ccc(C)cc1
InChIInChI=1S/C9H12ClN/c1-7-3-5-8(6-4-7)9(10)11-2/h3-6,9,11H,1-2H3
InChIKeyLPOPRQSQPWXETD-UHFFFAOYSA-N
XLogP2.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.65
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-(1,2-dichloroethyl)-4-methylbenzene
CID 587413
1,1-dichloroethane;1,4-xylene
CID 70558607
N-methylmethanamine;1,4-xylene
CID 66760370
(1S)-2-fluoro-N-methyl-1-(4-methylphenyl)ethanamine
CID 90212789
1-(methylamino)-1-(4-methylphenyl)propan-2-ol
CID 116859377
4-[(R)-methylamino-(4-methylphenyl)methyl]aniline
CID 90212370
CID 143322905
CID 143322905
(1R)-2-chloro-1-(4-methylphenyl)ethanol
CID 79006103
1-[(1S)-1-chloro-2,2,2-trifluoroethyl]-4-methylbenzene
CID 94794260
1-(3-chloro-2-methylphenyl)-N-methyl-1-(4-methylphenyl)methanamine
CID 107096375
bis(dichloroosmium);bis(1-methyl-4-propan-2-ylbenzene)
CID 10952856
bis(chlororuthenium(1+));bis(1-methyl-4-propan-2-ylbenzene);dichloride
CID 11319478

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-methyl-1-(4-methylphenyl)methanamine?
The IUPAC name of 1-chloro-N-methyl-1-(4-methylphenyl)methanamine (CID 116962024) is 1-chloro-N-methyl-1-(4-methylphenyl)methanamine.
What is the SMILES notation for 1-chloro-N-methyl-1-(4-methylphenyl)methanamine?
The canonical SMILES for 1-chloro-N-methyl-1-(4-methylphenyl)methanamine is CNC(Cl)c1ccc(C)cc1.
What is the InChIKey of 1-chloro-N-methyl-1-(4-methylphenyl)methanamine?
The InChIKey is LPOPRQSQPWXETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN/c1-7-3-5-8(6-4-7)9(10)11-2/h3-6,9,11H,1-2H3.
What are the key properties of 1-chloro-N-methyl-1-(4-methylphenyl)methanamine?
1-chloro-N-methyl-1-(4-methylphenyl)methanamine has a molecular weight of 169.65 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-methyl-1-(4-methylphenyl)methanamine is sourced from PubChem (CID 116962024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).