N-tert-butyl-2-(3-chlorophenyl)-3-methylhexan-1-amine

C17H28ClN — CID 107886919

IUPACN-tert-butyl-2-(3-chlorophenyl)-3-methylhexan-1-amine
SMILESCCCC(C)C(CNC(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C17H28ClN/c1-6-8-13(2)16(12-19-17(3,4)5)14-9-7-10-15(18)11-14/h7,9-11,13,16,19H,6,8,12H2,1-5H3
InChIKeyDIBCNXQNRLKJFS-UHFFFAOYSA-N
MW281.87 g/mol
LogP5.25
Rot. Bonds6

About N-tert-butyl-2-(3-chlorophenyl)-3-methylhexan-1-amine

N-tert-butyl-2-(3-chlorophenyl)-3-methylhexan-1-amine (PubChem CID 107886919) has the molecular formula C17H28ClN and a molecular weight of 281.87 g/mol. Its IUPAC name is N-tert-butyl-2-(3-chlorophenyl)-3-methylhexan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-(3-chlorophenyl)-3-methylhexan-1-amine
PubChem CID107886919
Molecular FormulaC17H28ClN
Molecular Weight281.87 g/mol
Exact Mass281.19
IUPAC NameN-tert-butyl-2-(3-chlorophenyl)-3-methylhexan-1-amine
SMILESCCCC(C)C(CNC(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C17H28ClN/c1-6-8-13(2)16(12-19-17(3,4)5)14-9-7-10-15(18)11-14/h7,9-11,13,16,19H,6,8,12H2,1-5H3
InChIKeyDIBCNXQNRLKJFS-UHFFFAOYSA-N
XLogP5.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.87
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-tert-butyl-2-(3-chlorophenyl)-3-methylhexan-1-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

N-tert-butyl-2-(3-chlorophenyl)-4-methylheptan-1-amine
CID 79443032
N-tert-butyl-3-methyl-2-pyridin-4-ylhexan-1-amine
CID 107887241
N-tert-butyl-2-(3-chlorophenyl)-6-methylheptan-1-amine
CID 83169178
N-[2-butan-2-yloxy-2-(3-chlorophenyl)ethyl]-2-methylpropan-2-amine
CID 62108579
N-tert-butyl-2-(3-chlorophenyl)-5-ethoxypentan-1-amine
CID 79442507
2-(3-chlorophenyl)-3-methylhexanenitrile
CID 107886154
2-(2-bromophenyl)-N-tert-butyl-3-methylhexan-1-amine
CID 107887186
1-(3-chlorophenyl)-N-ethoxyethanamine
CID 78968845
N-tert-butyl-4-(3-chlorophenyl)-2,3-dimethylbutan-1-amine
CID 81015548
N-[2-(3-chlorophenyl)-2-(4-methylpentan-2-yloxy)ethyl]-2-methylpropan-2-amine
CID 63476220
3-(3-chlorophenyl)-N-propylheptan-4-amine
CID 83051541
N-tert-butyl-2-[(3-chlorophenyl)methyl]hexan-1-amine
CID 63522455

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(3-chlorophenyl)-3-methylhexan-1-amine?
The IUPAC name of N-tert-butyl-2-(3-chlorophenyl)-3-methylhexan-1-amine (CID 107886919) is N-tert-butyl-2-(3-chlorophenyl)-3-methylhexan-1-amine.
What is the SMILES notation for N-tert-butyl-2-(3-chlorophenyl)-3-methylhexan-1-amine?
The canonical SMILES for N-tert-butyl-2-(3-chlorophenyl)-3-methylhexan-1-amine is CCCC(C)C(CNC(C)(C)C)c1cccc(Cl)c1.
What is the InChIKey of N-tert-butyl-2-(3-chlorophenyl)-3-methylhexan-1-amine?
The InChIKey is DIBCNXQNRLKJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClN/c1-6-8-13(2)16(12-19-17(3,4)5)14-9-7-10-15(18)11-14/h7,9-11,13,16,19H,6,8,12H2,1-5H3.
What are the key properties of N-tert-butyl-2-(3-chlorophenyl)-3-methylhexan-1-amine?
N-tert-butyl-2-(3-chlorophenyl)-3-methylhexan-1-amine has a molecular weight of 281.87 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-(3-chlorophenyl)-3-methylhexan-1-amine is sourced from PubChem (CID 107886919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).