1-chloro-4,4-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]pentan-3-amine

C17H28ClN — CID 106354200

IUPAC1-chloro-4,4-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]pentan-3-amine
SMILESCc1cc(C)c(CNC(CCCl)C(C)(C)C)c(C)c1
InChIInChI=1S/C17H28ClN/c1-12-9-13(2)15(14(3)10-12)11-19-16(7-8-18)17(4,5)6/h9-10,16,19H,7-8,11H2,1-6H3
InChIKeyJMEMLBIRZSTRCQ-UHFFFAOYSA-N
MW281.87 g/mol
LogP4.75
Rot. Bonds5

About 1-chloro-4,4-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]pentan-3-amine

1-chloro-4,4-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]pentan-3-amine (PubChem CID 106354200) has the molecular formula C17H28ClN and a molecular weight of 281.87 g/mol. Its IUPAC name is 1-chloro-4,4-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]pentan-3-amine.

Molecular Properties

Compound Name1-chloro-4,4-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]pentan-3-amine
PubChem CID106354200
Molecular FormulaC17H28ClN
Molecular Weight281.87 g/mol
Exact Mass281.19
IUPAC Name1-chloro-4,4-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]pentan-3-amine
SMILESCc1cc(C)c(CNC(CCCl)C(C)(C)C)c(C)c1
InChIInChI=1S/C17H28ClN/c1-12-9-13(2)15(14(3)10-12)11-19-16(7-8-18)17(4,5)6/h9-10,16,19H,7-8,11H2,1-6H3
InChIKeyJMEMLBIRZSTRCQ-UHFFFAOYSA-N
XLogP4.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.87
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-chloro-4,4-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]pentan-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-chloro-N-[(4-ethylphenyl)methyl]-4,4-dimethylpentan-3-amine
CID 106354049
3-methyl-N-[(2,4,6-trimethylphenyl)methyl]butan-2-amine
CID 43085077
1-chloro-N-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-4,4-dimethylpentan-3-amine
CID 106354133
1-chloro-N-[(2,4-difluorophenyl)methyl]-4,4-dimethylpentan-3-amine
CID 106354143
1-N,1-N,3-trimethyl-2-N-[(2,4,6-trimethylphenyl)methyl]butane-1,2-diamine
CID 61476145
1-iodo-3-methyl-N-[(2,4,6-trimethylphenyl)methyl]butan-2-amine
CID 107859391
N-[(2,4,6-trimethylphenyl)methyl]butan-2-amine
CID 43177296
1-chloro-4,4-dimethyl-N-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]pentan-3-amine
CID 106354005
(2R)-2-N-[(2,4,6-trimethylphenyl)methyl]propane-1,2-diamine
CID 104868204
1-chloro-2-methyl-N-[(2,4,6-trimethylphenyl)methyl]butan-2-amine
CID 65025267
N-[(5-bromo-2-pyridinyl)methyl]-1-chloro-4,4-dimethylpentan-3-amine
CID 106353967
4,4-dimethyl-3-[(3-methylphenyl)methylamino]pentan-1-ol
CID 103949947

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4,4-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]pentan-3-amine?
The IUPAC name of 1-chloro-4,4-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]pentan-3-amine (CID 106354200) is 1-chloro-4,4-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]pentan-3-amine.
What is the SMILES notation for 1-chloro-4,4-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]pentan-3-amine?
The canonical SMILES for 1-chloro-4,4-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]pentan-3-amine is Cc1cc(C)c(CNC(CCCl)C(C)(C)C)c(C)c1.
What is the InChIKey of 1-chloro-4,4-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]pentan-3-amine?
The InChIKey is JMEMLBIRZSTRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN/c1-12-9-13(2)15(14(3)10-12)11-19-16(7-8-18)17(4,5)6/h9-10,16,19H,7-8,11H2,1-6H3.
What are the key properties of 1-chloro-4,4-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]pentan-3-amine?
1-chloro-4,4-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]pentan-3-amine has a molecular weight of 281.87 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4,4-dimethyl-N-[(2,4,6-trimethylphenyl)methyl]pentan-3-amine is sourced from PubChem (CID 106354200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).