N-tert-butyl-2-(3-chloropropyl)-4-methylhexan-1-amine

C14H30ClN — CID 10243715

IUPACN-tert-butyl-2-(3-chloropropyl)-4-methylhexan-1-amine
SMILESCCC(C)CC(CCCCl)CNC(C)(C)C
InChIInChI=1S/C14H30ClN/c1-6-12(2)10-13(8-7-9-15)11-16-14(3,4)5/h12-13,16H,6-11H2,1-5H3
InChIKeySQAOIXGUISKJMA-UHFFFAOYSA-N
MW247.85 g/mol
LogP4.45
Rot. Bonds8

About N-tert-butyl-2-(3-chloropropyl)-4-methylhexan-1-amine

N-tert-butyl-2-(3-chloropropyl)-4-methylhexan-1-amine (PubChem CID 10243715) has the molecular formula C14H30ClN and a molecular weight of 247.85 g/mol. Its IUPAC name is N-tert-butyl-2-(3-chloropropyl)-4-methylhexan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-2-(3-chloropropyl)-4-methylhexan-1-amine
PubChem CID10243715
Molecular FormulaC14H30ClN
Molecular Weight247.85 g/mol
Exact Mass247.21
IUPAC NameN-tert-butyl-2-(3-chloropropyl)-4-methylhexan-1-amine
SMILESCCC(C)CC(CCCCl)CNC(C)(C)C
InChIInChI=1S/C14H30ClN/c1-6-12(2)10-13(8-7-9-15)11-16-14(3,4)5/h12-13,16H,6-11H2,1-5H3
InChIKeySQAOIXGUISKJMA-UHFFFAOYSA-N
XLogP4.45
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.85
LogP ≤ 54.45
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

(5R,6S)-5-chloro-6-fluoro-N-methyl-3-propylheptan-1-amine
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2-(2-chloroethyl)-N-(3-fluoropropyl)pentan-1-amine
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N-(1-chlorobutan-2-yl)-2,6-dimethylheptan-4-amine
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N-(1-chlorobutan-2-yl)-2,6-dimethylheptan-4-amine;hydrochloride
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N-(2-chloroethyl)-N-(cyclododecylmethyl)ammonium chloride
CID 18316386
2-chloro-N-(cyclododecylmethyl)ethanamine
CID 18316387
1-Chloro-4-methylundecan-5-amine
CID 19775765
4-chloro-N-(2-cyclohexylethyl)butan-1-amine
CID 20699590
2-(3-Chloropropyl)-2,4,6,6-tetramethylpiperidine
CID 21031542
N-(2-chloroethyl)-1-propan-2-ylcyclohexan-1-amine;hydrochloride
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4-(3-Chloropropyl)octadecyl-dimethylazanium bromide
CID 22138734

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-(3-chloropropyl)-4-methylhexan-1-amine?
The IUPAC name of N-tert-butyl-2-(3-chloropropyl)-4-methylhexan-1-amine (CID 10243715) is N-tert-butyl-2-(3-chloropropyl)-4-methylhexan-1-amine.
What is the SMILES notation for N-tert-butyl-2-(3-chloropropyl)-4-methylhexan-1-amine?
The canonical SMILES for N-tert-butyl-2-(3-chloropropyl)-4-methylhexan-1-amine is CCC(C)CC(CCCCl)CNC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-(3-chloropropyl)-4-methylhexan-1-amine?
The InChIKey is SQAOIXGUISKJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30ClN/c1-6-12(2)10-13(8-7-9-15)11-16-14(3,4)5/h12-13,16H,6-11H2,1-5H3.
What are the key properties of N-tert-butyl-2-(3-chloropropyl)-4-methylhexan-1-amine?
N-tert-butyl-2-(3-chloropropyl)-4-methylhexan-1-amine has a molecular weight of 247.85 g/mol, XLogP of 4.45, 8 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-chloropropyl)-4-methylhexan-1-amine is sourced from PubChem (CID 10243715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).