N-(2-chloro-4,4-dimethylpentyl)octan-1-amine

C15H32ClN — CID 107155580

IUPACN-(2-chloro-4,4-dimethylpentyl)octan-1-amine
SMILESCCCCCCCCNCC(Cl)CC(C)(C)C
InChIInChI=1S/C15H32ClN/c1-5-6-7-8-9-10-11-17-13-14(16)12-15(2,3)4/h14,17H,5-13H2,1-4H3
InChIKeyJHCGMBXOHCOSFU-UHFFFAOYSA-N
MW261.88 g/mol
LogP4.98
Rot. Bonds10

About N-(2-chloro-4,4-dimethylpentyl)octan-1-amine

N-(2-chloro-4,4-dimethylpentyl)octan-1-amine (PubChem CID 107155580) has the molecular formula C15H32ClN and a molecular weight of 261.88 g/mol. Its IUPAC name is N-(2-chloro-4,4-dimethylpentyl)octan-1-amine.

Molecular Properties

Compound NameN-(2-chloro-4,4-dimethylpentyl)octan-1-amine
PubChem CID107155580
Molecular FormulaC15H32ClN
Molecular Weight261.88 g/mol
Exact Mass261.22
IUPAC NameN-(2-chloro-4,4-dimethylpentyl)octan-1-amine
SMILESCCCCCCCCNCC(Cl)CC(C)(C)C
InChIInChI=1S/C15H32ClN/c1-5-6-7-8-9-10-11-17-13-14(16)12-15(2,3)4/h14,17H,5-13H2,1-4H3
InChIKeyJHCGMBXOHCOSFU-UHFFFAOYSA-N
XLogP4.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.88
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-chloro-4,4-dimethylpentyl)dodecan-1-amine
CID 107155628
2-chloro-4,4-dimethyl-N-pentylpentan-1-amine
CID 107155629
2-chloro-4,4-dimethyl-N-(2-methylsulfanylethyl)pentan-1-amine
CID 107155611
2-chloro-N-(2-ethylbutyl)-4,4-dimethylpentan-1-amine
CID 107155601
N-(2-chloro-3-ethylpentyl)dodecan-1-amine
CID 106286331
2-(pentacosylamino)ethane-1,1-diol
CID 87068456
18,18-dimethyl-N-octadecylnonadecan-1-amine
CID 154404952
2-(hexadecylamino)ethane-1,1-diol
CID 87604065
N-hexyltridecan-1-amine
CID 87659278
octane;N-octylnonan-1-amine
CID 145152206
N-undecyltetradecan-1-amine
CID 166059375
N,N'-diheptyldecane-1,10-diamine
CID 3028161

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4,4-dimethylpentyl)octan-1-amine?
The IUPAC name of N-(2-chloro-4,4-dimethylpentyl)octan-1-amine (CID 107155580) is N-(2-chloro-4,4-dimethylpentyl)octan-1-amine.
What is the SMILES notation for N-(2-chloro-4,4-dimethylpentyl)octan-1-amine?
The canonical SMILES for N-(2-chloro-4,4-dimethylpentyl)octan-1-amine is CCCCCCCCNCC(Cl)CC(C)(C)C.
What is the InChIKey of N-(2-chloro-4,4-dimethylpentyl)octan-1-amine?
The InChIKey is JHCGMBXOHCOSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32ClN/c1-5-6-7-8-9-10-11-17-13-14(16)12-15(2,3)4/h14,17H,5-13H2,1-4H3.
What are the key properties of N-(2-chloro-4,4-dimethylpentyl)octan-1-amine?
N-(2-chloro-4,4-dimethylpentyl)octan-1-amine has a molecular weight of 261.88 g/mol, XLogP of 4.98, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4,4-dimethylpentyl)octan-1-amine is sourced from PubChem (CID 107155580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).