1-chloro-N-[(3,5-dimethylphenyl)methyl]-3-methylbutan-2-amine

C14H22ClN — CID 79259499

IUPAC1-chloro-N-[(3,5-dimethylphenyl)methyl]-3-methylbutan-2-amine
SMILESCc1cc(C)cc(CNC(CCl)C(C)C)c1
InChIInChI=1S/C14H22ClN/c1-10(2)14(8-15)16-9-13-6-11(3)5-12(4)7-13/h5-7,10,14,16H,8-9H2,1-4H3
InChIKeyLDKFQSNVPJAFLE-UHFFFAOYSA-N
MW239.79 g/mol
LogP3.66
Rot. Bonds5

About 1-chloro-N-[(3,5-dimethylphenyl)methyl]-3-methylbutan-2-amine

1-chloro-N-[(3,5-dimethylphenyl)methyl]-3-methylbutan-2-amine (PubChem CID 79259499) has the molecular formula C14H22ClN and a molecular weight of 239.79 g/mol. Its IUPAC name is 1-chloro-N-[(3,5-dimethylphenyl)methyl]-3-methylbutan-2-amine.

Molecular Properties

Compound Name1-chloro-N-[(3,5-dimethylphenyl)methyl]-3-methylbutan-2-amine
PubChem CID79259499
Molecular FormulaC14H22ClN
Molecular Weight239.79 g/mol
Exact Mass239.14
IUPAC Name1-chloro-N-[(3,5-dimethylphenyl)methyl]-3-methylbutan-2-amine
SMILESCc1cc(C)cc(CNC(CCl)C(C)C)c1
InChIInChI=1S/C14H22ClN/c1-10(2)14(8-15)16-9-13-6-11(3)5-12(4)7-13/h5-7,10,14,16H,8-9H2,1-4H3
InChIKeyLDKFQSNVPJAFLE-UHFFFAOYSA-N
XLogP3.66
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.79
LogP ≤ 53.66
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

N-[(3,5-dimethylphenyl)methyl]-3-methylbutan-2-amine
CID 60690388
1-chloro-N-[(3,5-dimethylphenyl)methyl]-4-methylpentan-2-amine
CID 65025716
1-bromo-N-[(3,5-dimethylphenyl)methyl]propan-2-amine
CID 107859724
N-[(3,5-dimethylphenyl)methyl]-1-methylsulfanylpropan-2-amine
CID 115639704
1-(3-chloro-2-methylpropyl)-3,5-dimethylbenzene
CID 64666954
1-(3,5-dimethylphenyl)-3-methyl-N-propylbutan-2-amine
CID 61028769
(1R)-1-cyclopentyl-N-[(3,5-dimethylphenyl)methyl]ethanamine
CID 81395487
2-methyl-N-[(3-methylphenyl)methyl]pentan-3-amine
CID 43768749
1-chloro-N-[(2,5-dichlorophenyl)methyl]-3-methylbutan-2-amine
CID 79244144
(1S)-1-cyclopentyl-N-[(3,5-dimethylphenyl)methyl]ethanamine
CID 81386110
1-(3,5-dimethylphenyl)-N,3,4-trimethylpentan-2-amine
CID 115800285
1-(3-chlorophenyl)-N-[(3,5-dimethylphenyl)methyl]ethanamine
CID 54940014

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(3,5-dimethylphenyl)methyl]-3-methylbutan-2-amine?
The IUPAC name of 1-chloro-N-[(3,5-dimethylphenyl)methyl]-3-methylbutan-2-amine (CID 79259499) is 1-chloro-N-[(3,5-dimethylphenyl)methyl]-3-methylbutan-2-amine.
What is the SMILES notation for 1-chloro-N-[(3,5-dimethylphenyl)methyl]-3-methylbutan-2-amine?
The canonical SMILES for 1-chloro-N-[(3,5-dimethylphenyl)methyl]-3-methylbutan-2-amine is Cc1cc(C)cc(CNC(CCl)C(C)C)c1.
What is the InChIKey of 1-chloro-N-[(3,5-dimethylphenyl)methyl]-3-methylbutan-2-amine?
The InChIKey is LDKFQSNVPJAFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClN/c1-10(2)14(8-15)16-9-13-6-11(3)5-12(4)7-13/h5-7,10,14,16H,8-9H2,1-4H3.
What are the key properties of 1-chloro-N-[(3,5-dimethylphenyl)methyl]-3-methylbutan-2-amine?
1-chloro-N-[(3,5-dimethylphenyl)methyl]-3-methylbutan-2-amine has a molecular weight of 239.79 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(3,5-dimethylphenyl)methyl]-3-methylbutan-2-amine is sourced from PubChem (CID 79259499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).