N-tert-butyl-2-(3-chlorophenyl)-4-methylheptan-1-amine

C18H30ClN — CID 79443032

IUPACN-tert-butyl-2-(3-chlorophenyl)-4-methylheptan-1-amine
SMILESCCCC(C)CC(CNC(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C18H30ClN/c1-6-8-14(2)11-16(13-20-18(3,4)5)15-9-7-10-17(19)12-15/h7,9-10,12,14,16,20H,6,8,11,13H2,1-5H3
InChIKeyCIIZWAPNGBQFLG-UHFFFAOYSA-N
MW295.90 g/mol
LogP5.64
Rot. Bonds7

About N-tert-butyl-2-(3-chlorophenyl)-4-methylheptan-1-amine

N-tert-butyl-2-(3-chlorophenyl)-4-methylheptan-1-amine (PubChem CID 79443032) has the molecular formula C18H30ClN and a molecular weight of 295.90 g/mol. Its IUPAC name is N-tert-butyl-2-(3-chlorophenyl)-4-methylheptan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-(3-chlorophenyl)-4-methylheptan-1-amine
PubChem CID79443032
Molecular FormulaC18H30ClN
Molecular Weight295.90 g/mol
Exact Mass295.21
IUPAC NameN-tert-butyl-2-(3-chlorophenyl)-4-methylheptan-1-amine
SMILESCCCC(C)CC(CNC(C)(C)C)c1cccc(Cl)c1
InChIInChI=1S/C18H30ClN/c1-6-8-14(2)11-16(13-20-18(3,4)5)15-9-7-10-17(19)12-15/h7,9-10,12,14,16,20H,6,8,11,13H2,1-5H3
InChIKeyCIIZWAPNGBQFLG-UHFFFAOYSA-N
XLogP5.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.90
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-tert-butyl-2-(3-chlorophenyl)-3-methylhexan-1-amine
CID 107886919
N-tert-butyl-2-(3-chlorophenyl)-6-methylheptan-1-amine
CID 83169178
N-tert-butyl-2-(3-chlorophenyl)-5-ethoxypentan-1-amine
CID 79442507
3-chloro-N-(2-methylpentyl)aniline
CID 43105827
N-[2-butan-2-yloxy-2-(3-chlorophenyl)ethyl]-2-methylpropan-2-amine
CID 62108579
N-[2-(3-chlorophenyl)-2-(4-methylpentan-2-yloxy)ethyl]-2-methylpropan-2-amine
CID 63476220
2-(3-chlorophenyl)-5,5-dimethyl-N-propylhexan-1-amine
CID 79443240
2-(3-chlorophenyl)-N-ethyl-5,5-dimethylhexan-1-amine
CID 79442795
2-(3-chlorophenyl)-4-ethyl-N-methyloctan-1-amine
CID 79443182
N-tert-butyl-4-methyl-2-phenylpentan-1-amine
CID 65429499
4-methyl-2-phenyl-N-propylheptan-1-amine
CID 65430595
N-[2-(3-fluorophenyl)-4-methylheptyl]cyclopropanamine
CID 79440904

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(3-chlorophenyl)-4-methylheptan-1-amine?
The IUPAC name of N-tert-butyl-2-(3-chlorophenyl)-4-methylheptan-1-amine (CID 79443032) is N-tert-butyl-2-(3-chlorophenyl)-4-methylheptan-1-amine.
What is the SMILES notation for N-tert-butyl-2-(3-chlorophenyl)-4-methylheptan-1-amine?
The canonical SMILES for N-tert-butyl-2-(3-chlorophenyl)-4-methylheptan-1-amine is CCCC(C)CC(CNC(C)(C)C)c1cccc(Cl)c1.
What is the InChIKey of N-tert-butyl-2-(3-chlorophenyl)-4-methylheptan-1-amine?
The InChIKey is CIIZWAPNGBQFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClN/c1-6-8-14(2)11-16(13-20-18(3,4)5)15-9-7-10-17(19)12-15/h7,9-10,12,14,16,20H,6,8,11,13H2,1-5H3.
What are the key properties of N-tert-butyl-2-(3-chlorophenyl)-4-methylheptan-1-amine?
N-tert-butyl-2-(3-chlorophenyl)-4-methylheptan-1-amine has a molecular weight of 295.90 g/mol, XLogP of 5.64, 7 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)-4-methylheptan-1-amine is sourced from PubChem (CID 79443032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).