1-N-hexadecyl-1-N',1-N'-dimethylethane-1,1-diamine

C20H44N2 — CID 174359421

IUPAC1-N-hexadecyl-1-N',1-N'-dimethylethane-1,1-diamine
SMILESCCCCCCCCCCCCCCCCNC(C)N(C)C
InChIInChI=1S/C20H44N2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-20(2)22(3)4/h20-21H,5-19H2,1-4H3
InChIKeyXQVWMIRNKASJOQ-UHFFFAOYSA-N
MW312.59 g/mol
LogP5.96
Rot. Bonds17

About 1-N-hexadecyl-1-N',1-N'-dimethylethane-1,1-diamine

1-N-hexadecyl-1-N',1-N'-dimethylethane-1,1-diamine (PubChem CID 174359421) has the molecular formula C20H44N2 and a molecular weight of 312.59 g/mol. Its IUPAC name is 1-N-hexadecyl-1-N',1-N'-dimethylethane-1,1-diamine.

Molecular Properties

Compound Name1-N-hexadecyl-1-N',1-N'-dimethylethane-1,1-diamine
PubChem CID174359421
Molecular FormulaC20H44N2
Molecular Weight312.59 g/mol
Exact Mass312.35
IUPAC Name1-N-hexadecyl-1-N',1-N'-dimethylethane-1,1-diamine
SMILESCCCCCCCCCCCCCCCCNC(C)N(C)C
InChIInChI=1S/C20H44N2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-20(2)22(3)4/h20-21H,5-19H2,1-4H3
InChIKeyXQVWMIRNKASJOQ-UHFFFAOYSA-N
XLogP5.96
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.59
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-N-hexadecyl-1-N',1-N'-dimethylethane-1,1-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N',1-N'-dimethyl-1-N-octadecylethane-1,1-diamine
CID 87986507
1-N',1-N'-dimethyl-1-N-pentylethane-1,1-diamine;icosane
CID 174394237
1-N-butyl-1-N',1-N'-dimethylethane-1,1-diamine
CID 90058394
1-N',1-N'-diethyl-1-N-octadecylethane-1,1-diamine
CID 139642317
N-propan-2-ylicosan-1-amine
CID 87246132
N-propan-2-ylnonan-1-amine;hydrochloride
CID 172836169
(1S)-1-(hexylamino)ethanethiol
CID 142113099
N-butan-2-yldodecan-1-amine
CID 63489622
N-butan-2-ylundecan-1-amine
CID 151961423
1-N'-nonylethane-1,1-diamine
CID 141374358
molecular hydrogen;N-propan-2-ylnonan-1-amine
CID 166461486
N-(3-methylbutan-2-yl)heptan-1-amine
CID 43131205

Frequently Asked Questions

What is the IUPAC name of 1-N-hexadecyl-1-N',1-N'-dimethylethane-1,1-diamine?
The IUPAC name of 1-N-hexadecyl-1-N',1-N'-dimethylethane-1,1-diamine (CID 174359421) is 1-N-hexadecyl-1-N',1-N'-dimethylethane-1,1-diamine.
What is the SMILES notation for 1-N-hexadecyl-1-N',1-N'-dimethylethane-1,1-diamine?
The canonical SMILES for 1-N-hexadecyl-1-N',1-N'-dimethylethane-1,1-diamine is CCCCCCCCCCCCCCCCNC(C)N(C)C.
What is the InChIKey of 1-N-hexadecyl-1-N',1-N'-dimethylethane-1,1-diamine?
The InChIKey is XQVWMIRNKASJOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H44N2/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-20(2)22(3)4/h20-21H,5-19H2,1-4H3.
What are the key properties of 1-N-hexadecyl-1-N',1-N'-dimethylethane-1,1-diamine?
1-N-hexadecyl-1-N',1-N'-dimethylethane-1,1-diamine has a molecular weight of 312.59 g/mol, XLogP of 5.96, 17 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-hexadecyl-1-N',1-N'-dimethylethane-1,1-diamine is sourced from PubChem (CID 174359421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).