N-(2-chloro-3-ethylpentyl)dodecan-1-amine

C19H40ClN — CID 106286331

IUPACN-(2-chloro-3-ethylpentyl)dodecan-1-amine
SMILESCCCCCCCCCCCCNCC(Cl)C(CC)CC
InChIInChI=1S/C19H40ClN/c1-4-7-8-9-10-11-12-13-14-15-16-21-17-19(20)18(5-2)6-3/h18-19,21H,4-17H2,1-3H3
InChIKeyZTAJJBYNXBFKDF-UHFFFAOYSA-N
MW317.99 g/mol
LogP6.54
Rot. Bonds16

About N-(2-chloro-3-ethylpentyl)dodecan-1-amine

N-(2-chloro-3-ethylpentyl)dodecan-1-amine (PubChem CID 106286331) has the molecular formula C19H40ClN and a molecular weight of 317.99 g/mol. Its IUPAC name is N-(2-chloro-3-ethylpentyl)dodecan-1-amine.

Molecular Properties

Compound NameN-(2-chloro-3-ethylpentyl)dodecan-1-amine
PubChem CID106286331
Molecular FormulaC19H40ClN
Molecular Weight317.99 g/mol
Exact Mass317.28
IUPAC NameN-(2-chloro-3-ethylpentyl)dodecan-1-amine
SMILESCCCCCCCCCCCCNCC(Cl)C(CC)CC
InChIInChI=1S/C19H40ClN/c1-4-7-8-9-10-11-12-13-14-15-16-21-17-19(20)18(5-2)6-3/h18-19,21H,4-17H2,1-3H3
InChIKeyZTAJJBYNXBFKDF-UHFFFAOYSA-N
XLogP6.54
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
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

3-ethyl-1-N-heptyl-2-N,2-N-dimethylpentane-1,2-diamine
CID 43130327
1-(octadecylamino)butan-2-ol
CID 174541083
2-chloro-N-(2-cyclopropylethyl)-3-ethylpentan-1-amine
CID 106286423
azane;N-hexyldecan-1-amine;dihydroiodide
CID 173206397
2-(hexadecylamino)ethane-1,1-diol
CID 87604065
2-(pentacosylamino)ethane-1,1-diol
CID 87068456
N,N'-diheptylhexane-1,6-diamine
CID 3028571
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
N-(2-chloro-4,4-dimethylpentyl)dodecan-1-amine
CID 107155628

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-3-ethylpentyl)dodecan-1-amine?
The IUPAC name of N-(2-chloro-3-ethylpentyl)dodecan-1-amine (CID 106286331) is N-(2-chloro-3-ethylpentyl)dodecan-1-amine.
What is the SMILES notation for N-(2-chloro-3-ethylpentyl)dodecan-1-amine?
The canonical SMILES for N-(2-chloro-3-ethylpentyl)dodecan-1-amine is CCCCCCCCCCCCNCC(Cl)C(CC)CC.
What is the InChIKey of N-(2-chloro-3-ethylpentyl)dodecan-1-amine?
The InChIKey is ZTAJJBYNXBFKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40ClN/c1-4-7-8-9-10-11-12-13-14-15-16-21-17-19(20)18(5-2)6-3/h18-19,21H,4-17H2,1-3H3.
What are the key properties of N-(2-chloro-3-ethylpentyl)dodecan-1-amine?
N-(2-chloro-3-ethylpentyl)dodecan-1-amine has a molecular weight of 317.99 g/mol, XLogP of 6.54, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-3-ethylpentyl)dodecan-1-amine is sourced from PubChem (CID 106286331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).