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

C19H40ClN — CID 107155628

IUPACN-(2-chloro-4,4-dimethylpentyl)dodecan-1-amine
SMILESCCCCCCCCCCCCNCC(Cl)CC(C)(C)C
InChIInChI=1S/C19H40ClN/c1-5-6-7-8-9-10-11-12-13-14-15-21-17-18(20)16-19(2,3)4/h18,21H,5-17H2,1-4H3
InChIKeyMEQAVZVFWQCXIW-UHFFFAOYSA-N
MW317.99 g/mol
LogP6.54
Rot. Bonds14

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

N-(2-chloro-4,4-dimethylpentyl)dodecan-1-amine (PubChem CID 107155628) has the molecular formula C19H40ClN and a molecular weight of 317.99 g/mol. Its IUPAC name is N-(2-chloro-4,4-dimethylpentyl)dodecan-1-amine.

Molecular Properties

Compound NameN-(2-chloro-4,4-dimethylpentyl)dodecan-1-amine
PubChem CID107155628
Molecular FormulaC19H40ClN
Molecular Weight317.99 g/mol
Exact Mass317.28
IUPAC NameN-(2-chloro-4,4-dimethylpentyl)dodecan-1-amine
SMILESCCCCCCCCCCCCNCC(Cl)CC(C)(C)C
InChIInChI=1S/C19H40ClN/c1-5-6-7-8-9-10-11-12-13-14-15-21-17-18(20)16-19(2,3)4/h18,21H,5-17H2,1-4H3
InChIKeyMEQAVZVFWQCXIW-UHFFFAOYSA-N
XLogP6.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.99
LogP ≤ 56.54
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)octan-1-amine
CID 107155580
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
2-(hexadecylamino)ethane-1,1-diol
CID 87604065
18,18-dimethyl-N-octadecylnonadecan-1-amine
CID 154404952
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)dodecan-1-amine?
The IUPAC name of N-(2-chloro-4,4-dimethylpentyl)dodecan-1-amine (CID 107155628) is N-(2-chloro-4,4-dimethylpentyl)dodecan-1-amine.
What is the SMILES notation for N-(2-chloro-4,4-dimethylpentyl)dodecan-1-amine?
The canonical SMILES for N-(2-chloro-4,4-dimethylpentyl)dodecan-1-amine is CCCCCCCCCCCCNCC(Cl)CC(C)(C)C.
What is the InChIKey of N-(2-chloro-4,4-dimethylpentyl)dodecan-1-amine?
The InChIKey is MEQAVZVFWQCXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40ClN/c1-5-6-7-8-9-10-11-12-13-14-15-21-17-18(20)16-19(2,3)4/h18,21H,5-17H2,1-4H3.
What are the key properties of N-(2-chloro-4,4-dimethylpentyl)dodecan-1-amine?
N-(2-chloro-4,4-dimethylpentyl)dodecan-1-amine has a molecular weight of 317.99 g/mol, XLogP of 6.54, 14 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)dodecan-1-amine is sourced from PubChem (CID 107155628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).