1-chloro-N-ethyl-N-methylhexadecan-1-amine

C19H40ClN — CID 174395763

IUPAC1-chloro-N-ethyl-N-methylhexadecan-1-amine
SMILESCCCCCCCCCCCCCCCC(Cl)N(C)CC
InChIInChI=1S/C19H40ClN/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21(3)5-2/h19H,4-18H2,1-3H3
InChIKeySKMMGYIGFNWPLH-UHFFFAOYSA-N
MW317.99 g/mol
LogP6.98
Rot. Bonds16

About 1-chloro-N-ethyl-N-methylhexadecan-1-amine

1-chloro-N-ethyl-N-methylhexadecan-1-amine (PubChem CID 174395763) has the molecular formula C19H40ClN and a molecular weight of 317.99 g/mol. Its IUPAC name is 1-chloro-N-ethyl-N-methylhexadecan-1-amine.

Molecular Properties

Compound Name1-chloro-N-ethyl-N-methylhexadecan-1-amine
PubChem CID174395763
Molecular FormulaC19H40ClN
Molecular Weight317.99 g/mol
Exact Mass317.28
IUPAC Name1-chloro-N-ethyl-N-methylhexadecan-1-amine
SMILESCCCCCCCCCCCCCCCC(Cl)N(C)CC
InChIInChI=1S/C19H40ClN/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21(3)5-2/h19H,4-18H2,1-3H3
InChIKeySKMMGYIGFNWPLH-UHFFFAOYSA-N
XLogP6.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.99
LogP ≤ 56.98
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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-chloro-N,N-dimethylpentadecan-1-amine
CID 165176511
17-chlorotritriacontane
CID 87852962
1,1-dichloroheptane
CID 13184
N-chloro-N-methylhenicosan-11-amine
CID 141096758
2-chloro-N,N-dimethylnonan-1-amine;hydrochloride
CID 174462199
1-chlorodocosan-1-amine
CID 174773966
4-chloropentadecane
CID 63459834
azane;2-chloropentadecane
CID 88746937
(10R)-N,N-dimethylheptacosan-10-amine
CID 134549801
N,N-dimethyltetracontan-19-amine
CID 45382230
3-chlorohexadecane
CID 63459281
4-chlorotridecane
CID 63460920

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-ethyl-N-methylhexadecan-1-amine?
The IUPAC name of 1-chloro-N-ethyl-N-methylhexadecan-1-amine (CID 174395763) is 1-chloro-N-ethyl-N-methylhexadecan-1-amine.
What is the SMILES notation for 1-chloro-N-ethyl-N-methylhexadecan-1-amine?
The canonical SMILES for 1-chloro-N-ethyl-N-methylhexadecan-1-amine is CCCCCCCCCCCCCCCC(Cl)N(C)CC.
What is the InChIKey of 1-chloro-N-ethyl-N-methylhexadecan-1-amine?
The InChIKey is SKMMGYIGFNWPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40ClN/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21(3)5-2/h19H,4-18H2,1-3H3.
What are the key properties of 1-chloro-N-ethyl-N-methylhexadecan-1-amine?
1-chloro-N-ethyl-N-methylhexadecan-1-amine has a molecular weight of 317.99 g/mol, XLogP of 6.98, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-ethyl-N-methylhexadecan-1-amine is sourced from PubChem (CID 174395763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).