13-ethylhexadecane-1,12-diamine

C18H40N2 — CID 151701600

IUPAC13-ethylhexadecane-1,12-diamine
SMILESCCCC(CC)C(N)CCCCCCCCCCCN
InChIInChI=1S/C18H40N2/c1-3-14-17(4-2)18(20)15-12-10-8-6-5-7-9-11-13-16-19/h17-18H,3-16,19-20H2,1-2H3
InChIKeyRESGTRPQRAEFNN-UHFFFAOYSA-N
MW284.53 g/mol
LogP5.00
Rot. Bonds15

About 13-ethylhexadecane-1,12-diamine

13-ethylhexadecane-1,12-diamine (PubChem CID 151701600) has the molecular formula C18H40N2 and a molecular weight of 284.53 g/mol. Its IUPAC name is 13-ethylhexadecane-1,12-diamine.

Molecular Properties

Compound Name13-ethylhexadecane-1,12-diamine
PubChem CID151701600
Molecular FormulaC18H40N2
Molecular Weight284.53 g/mol
Exact Mass284.32
IUPAC Name13-ethylhexadecane-1,12-diamine
SMILESCCCC(CC)C(N)CCCCCCCCCCCN
InChIInChI=1S/C18H40N2/c1-3-14-17(4-2)18(20)15-12-10-8-6-5-7-9-11-13-16-19/h17-18H,3-16,19-20H2,1-2H3
InChIKeyRESGTRPQRAEFNN-UHFFFAOYSA-N
XLogP5.00
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.53
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 13-ethylhexadecane-1,12-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

9-nonylheptacosane-1,10-diamine;dihydrofluoride
CID 174769166
5-ethyltetradecan-6-amine
CID 115835159
(6R,7S)-dodecane-1,6,7,12-tetramine
CID 124604183
octadecane-1,6,7,18-tetramine
CID 56630973
octadecane-1,5-diamine
CID 154229011
nonadecane-1,13-diamine
CID 102135569
undecane-1,6-diamine
CID 18419788
9,10-dioctylhenicosan-1-amine
CID 123803716
10,18-diaminooctadecan-9-ol
CID 19842914
5,9-diethyltridecane-6,8-diamine
CID 57146972
heptane-1,1-diamine;octane-1,8-diamine
CID 87723894
12-ethyltetradecan-1-amine
CID 87456130

Frequently Asked Questions

What is the IUPAC name of 13-ethylhexadecane-1,12-diamine?
The IUPAC name of 13-ethylhexadecane-1,12-diamine (CID 151701600) is 13-ethylhexadecane-1,12-diamine.
What is the SMILES notation for 13-ethylhexadecane-1,12-diamine?
The canonical SMILES for 13-ethylhexadecane-1,12-diamine is CCCC(CC)C(N)CCCCCCCCCCCN.
What is the InChIKey of 13-ethylhexadecane-1,12-diamine?
The InChIKey is RESGTRPQRAEFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40N2/c1-3-14-17(4-2)18(20)15-12-10-8-6-5-7-9-11-13-16-19/h17-18H,3-16,19-20H2,1-2H3.
What are the key properties of 13-ethylhexadecane-1,12-diamine?
13-ethylhexadecane-1,12-diamine has a molecular weight of 284.53 g/mol, XLogP of 5.00, 15 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-ethylhexadecane-1,12-diamine is sourced from PubChem (CID 151701600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).