4-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]butan-1-amine

C14H22ClN — CID 106140086

IUPAC4-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]butan-1-amine
SMILESCc1cccc(CNCC(C)(C)CCCl)c1
InChIInChI=1S/C14H22ClN/c1-12-5-4-6-13(9-12)10-16-11-14(2,3)7-8-15/h4-6,9,16H,7-8,10-11H2,1-3H3
InChIKeyQYMMVSGTWHHRTB-UHFFFAOYSA-N
MW239.79 g/mol
LogP3.74
Rot. Bonds6

About 4-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]butan-1-amine

4-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]butan-1-amine (PubChem CID 106140086) has the molecular formula C14H22ClN and a molecular weight of 239.79 g/mol. Its IUPAC name is 4-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]butan-1-amine.

Molecular Properties

Compound Name4-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]butan-1-amine
PubChem CID106140086
Molecular FormulaC14H22ClN
Molecular Weight239.79 g/mol
Exact Mass239.14
IUPAC Name4-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]butan-1-amine
SMILESCc1cccc(CNCC(C)(C)CCCl)c1
InChIInChI=1S/C14H22ClN/c1-12-5-4-6-13(9-12)10-16-11-14(2,3)7-8-15/h4-6,9,16H,7-8,10-11H2,1-3H3
InChIKeyQYMMVSGTWHHRTB-UHFFFAOYSA-N
XLogP3.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.79
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[(2,6-dimethylphenyl)methyl]-2,2-dimethylbutan-1-amine
CID 106139903
4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 106140482
4-chloro-2,2-dimethyl-N-(pyridin-4-ylmethyl)butan-1-amine
CID 106140076
N-[[3-(aminomethyl)phenyl]methyl]-2,2-dimethylpentan-1-amine
CID 115213095
N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2,2-dimethylbutan-1-amine
CID 106140108
1-[4-(chloromethyl)phenyl]-N-[(3-methylphenyl)methyl]methanamine
CID 107233003
6-chloro-N-[(3-methylphenyl)methyl]hexan-1-amine
CID 107845610
N-[(3-bromophenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine
CID 115363415
3-chloro-N-[(3-fluorophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 115363424
1-(3-chlorophenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 28664098
5-chloro-2,2-dimethyl-N-[(5-methyl-3-pyridinyl)methyl]pentan-1-amine
CID 106140789
3-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]benzoic acid
CID 114150242

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]butan-1-amine?
The IUPAC name of 4-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]butan-1-amine (CID 106140086) is 4-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]butan-1-amine.
What is the SMILES notation for 4-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]butan-1-amine?
The canonical SMILES for 4-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]butan-1-amine is Cc1cccc(CNCC(C)(C)CCCl)c1.
What is the InChIKey of 4-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]butan-1-amine?
The InChIKey is QYMMVSGTWHHRTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN/c1-12-5-4-6-13(9-12)10-16-11-14(2,3)7-8-15/h4-6,9,16H,7-8,10-11H2,1-3H3.
What are the key properties of 4-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]butan-1-amine?
4-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]butan-1-amine has a molecular weight of 239.79 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,2-dimethyl-N-[(3-methylphenyl)methyl]butan-1-amine is sourced from PubChem (CID 106140086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).