4-(3-chloropropyl)-N,N-dimethyloctadecan-1-amine

C23H48ClN — CID 22138735

IUPAC4-(3-chloropropyl)-N,N-dimethyloctadecan-1-amine
SMILESCCCCCCCCCCCCCCC(CCCCl)CCCN(C)C
InChIInChI=1S/C23H48ClN/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-23(19-16-21-24)20-17-22-25(2)3/h23H,4-22H2,1-3H3
InChIKeyPZRHWMVFFFOBNA-UHFFFAOYSA-N
MW374.10 g/mol
LogP8.05
Rot. Bonds20

About 4-(3-chloropropyl)-N,N-dimethyloctadecan-1-amine

4-(3-chloropropyl)-N,N-dimethyloctadecan-1-amine (PubChem CID 22138735) has the molecular formula C23H48ClN and a molecular weight of 374.10 g/mol. Its IUPAC name is 4-(3-chloropropyl)-N,N-dimethyloctadecan-1-amine.

Molecular Properties

Compound Name4-(3-chloropropyl)-N,N-dimethyloctadecan-1-amine
PubChem CID22138735
Molecular FormulaC23H48ClN
Molecular Weight374.10 g/mol
Exact Mass373.35
IUPAC Name4-(3-chloropropyl)-N,N-dimethyloctadecan-1-amine
SMILESCCCCCCCCCCCCCCC(CCCCl)CCCN(C)C
InChIInChI=1S/C23H48ClN/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-23(19-16-21-24)20-17-22-25(2)3/h23H,4-22H2,1-3H3
InChIKeyPZRHWMVFFFOBNA-UHFFFAOYSA-N
XLogP8.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.10
LogP ≤ 58.05
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropyl)-N,N-dimethyloctadecan-1-amine?
The IUPAC name of 4-(3-chloropropyl)-N,N-dimethyloctadecan-1-amine (CID 22138735) is 4-(3-chloropropyl)-N,N-dimethyloctadecan-1-amine.
What is the SMILES notation for 4-(3-chloropropyl)-N,N-dimethyloctadecan-1-amine?
The canonical SMILES for 4-(3-chloropropyl)-N,N-dimethyloctadecan-1-amine is CCCCCCCCCCCCCCC(CCCCl)CCCN(C)C.
What is the InChIKey of 4-(3-chloropropyl)-N,N-dimethyloctadecan-1-amine?
The InChIKey is PZRHWMVFFFOBNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H48ClN/c1-4-5-6-7-8-9-10-11-12-13-14-15-18-23(19-16-21-24)20-17-22-25(2)3/h23H,4-22H2,1-3H3.
What are the key properties of 4-(3-chloropropyl)-N,N-dimethyloctadecan-1-amine?
4-(3-chloropropyl)-N,N-dimethyloctadecan-1-amine has a molecular weight of 374.10 g/mol, XLogP of 8.05, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropyl)-N,N-dimethyloctadecan-1-amine is sourced from PubChem (CID 22138735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).