(E)-N,N-diethylheptadec-13-en-1-amine

C21H43N — CID 102116411

IUPAC(E)-N,N-diethylheptadec-13-en-1-amine
SMILESCCC/C=C/CCCCCCCCCCCCN(CC)CC
InChIInChI=1S/C21H43N/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(5-2)6-3/h8-9H,4-7,10-21H2,1-3H3/b9-8+
InChIKeyDAGRELNYSLNLCA-CMDGGOBGSA-N
MW309.58 g/mol
LogP6.98
Rot. Bonds17

About (E)-N,N-diethylheptadec-13-en-1-amine

(E)-N,N-diethylheptadec-13-en-1-amine (PubChem CID 102116411) has the molecular formula C21H43N and a molecular weight of 309.58 g/mol. Its IUPAC name is (E)-N,N-diethylheptadec-13-en-1-amine.

Molecular Properties

Compound Name(E)-N,N-diethylheptadec-13-en-1-amine
PubChem CID102116411
Molecular FormulaC21H43N
Molecular Weight309.58 g/mol
Exact Mass309.34
IUPAC Name(E)-N,N-diethylheptadec-13-en-1-amine
SMILESCCC/C=C/CCCCCCCCCCCCN(CC)CC
InChIInChI=1S/C21H43N/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(5-2)6-3/h8-9H,4-7,10-21H2,1-3H3/b9-8+
InChIKeyDAGRELNYSLNLCA-CMDGGOBGSA-N
XLogP6.98
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.58
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(E)-N,N-diethylheptadec-9-en-1-amine
CID 102116407
(E)-N,N-diethylheptadec-4-en-1-amine
CID 102116402
N,N-diethylicos-9-ene-1,20-diamine
CID 154402145
(Z)-N,N-bis[(Z)-docos-13-enyl]docos-13-en-1-amine
CID 87119903
12-(diethylamino)dodec-1-en-1-ol
CID 142764006
hexadeca-4,12-diene
CID 71384995
tricosa-4,19-diene
CID 142680711
(Z)-18-(diethylamino)octadec-9-enoic acid
CID 87447290
(E)-N,N-dipropylundec-8-en-1-amine
CID 22171945
ethane;henicos-4-ene;propane
CID 144512101
(Z)-tridec-4-ene
CID 5362712
(Z)-tridec-6-ene;(Z)-undec-4-ene
CID 161365587

Frequently Asked Questions

What is the IUPAC name of (E)-N,N-diethylheptadec-13-en-1-amine?
The IUPAC name of (E)-N,N-diethylheptadec-13-en-1-amine (CID 102116411) is (E)-N,N-diethylheptadec-13-en-1-amine.
What is the SMILES notation for (E)-N,N-diethylheptadec-13-en-1-amine?
The canonical SMILES for (E)-N,N-diethylheptadec-13-en-1-amine is CCC/C=C/CCCCCCCCCCCCN(CC)CC.
What is the InChIKey of (E)-N,N-diethylheptadec-13-en-1-amine?
The InChIKey is DAGRELNYSLNLCA-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H43N/c1-4-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(5-2)6-3/h8-9H,4-7,10-21H2,1-3H3/b9-8+.
What are the key properties of (E)-N,N-diethylheptadec-13-en-1-amine?
(E)-N,N-diethylheptadec-13-en-1-amine has a molecular weight of 309.58 g/mol, XLogP of 6.98, 17 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-diethylheptadec-13-en-1-amine is sourced from PubChem (CID 102116411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).