5-butyl-N-prop-2-enylhenicosan-5-amine

C28H57N — CID 87993523

IUPAC5-butyl-N-prop-2-enylhenicosan-5-amine
SMILESC=CCNC(CCCC)(CCCC)CCCCCCCCCCCCCCCC
InChIInChI=1S/C28H57N/c1-5-9-12-13-14-15-16-17-18-19-20-21-22-23-26-28(24-10-6-2,25-11-7-3)29-27-8-4/h8,29H,4-7,9-27H2,1-3H3
InChIKeyWBANZRMUFPKKNX-UHFFFAOYSA-N
MW407.77 g/mol
LogP9.75
Rot. Bonds24

About 5-butyl-N-prop-2-enylhenicosan-5-amine

5-butyl-N-prop-2-enylhenicosan-5-amine (PubChem CID 87993523) has the molecular formula C28H57N and a molecular weight of 407.77 g/mol. Its IUPAC name is 5-butyl-N-prop-2-enylhenicosan-5-amine.

Molecular Properties

Compound Name5-butyl-N-prop-2-enylhenicosan-5-amine
PubChem CID87993523
Molecular FormulaC28H57N
Molecular Weight407.77 g/mol
Exact Mass407.45
IUPAC Name5-butyl-N-prop-2-enylhenicosan-5-amine
SMILESC=CCNC(CCCC)(CCCC)CCCCCCCCCCCCCCCC
InChIInChI=1S/C28H57N/c1-5-9-12-13-14-15-16-17-18-19-20-21-22-23-26-28(24-10-6-2,25-11-7-3)29-27-8-4/h8,29H,4-7,9-27H2,1-3H3
InChIKeyWBANZRMUFPKKNX-UHFFFAOYSA-N
XLogP9.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds24
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.77
LogP ≤ 59.75
H-Bond Donors ≤ 51
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

Hexadecylamine, N-allyl-
CID 11097995
Octadecylamine, N-allyl-
CID 22467884
Tetradecylamine, N-allyl-
CID 22467888
4-N-ethyl-10-fluoro-2,7,10-trimethyl-1-N-(2-methylhexan-3-yl)-1-N-prop-2-enylundecane-1,4-diamine
CID 166967998
N-Ethyl-6-propyl-6-dodecanamine
CID 598514
2,2-Diallylazacyclotridecane
CID 3640984
N-Ethyl-7-methyl-7-tetradecanamine
CID 593697
N-Ethyl-5-propyl-5-undecanamine
CID 593721
N-Ethyl-6-propyl-6-tridecanamine
CID 598525
N-prop-2-enyl-4-propylheptan-4-amine
CID 12383919
N-prop-2-enyl-4-propylheptan-4-amine;hydrochloride
CID 12383920
N-prop-2-enylicosan-1-amine
CID 20488175

Frequently Asked Questions

What is the IUPAC name of 5-butyl-N-prop-2-enylhenicosan-5-amine?
The IUPAC name of 5-butyl-N-prop-2-enylhenicosan-5-amine (CID 87993523) is 5-butyl-N-prop-2-enylhenicosan-5-amine.
What is the SMILES notation for 5-butyl-N-prop-2-enylhenicosan-5-amine?
The canonical SMILES for 5-butyl-N-prop-2-enylhenicosan-5-amine is C=CCNC(CCCC)(CCCC)CCCCCCCCCCCCCCCC.
What is the InChIKey of 5-butyl-N-prop-2-enylhenicosan-5-amine?
The InChIKey is WBANZRMUFPKKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H57N/c1-5-9-12-13-14-15-16-17-18-19-20-21-22-23-26-28(24-10-6-2,25-11-7-3)29-27-8-4/h8,29H,4-7,9-27H2,1-3H3.
What are the key properties of 5-butyl-N-prop-2-enylhenicosan-5-amine?
5-butyl-N-prop-2-enylhenicosan-5-amine has a molecular weight of 407.77 g/mol, XLogP of 9.75, 24 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-N-prop-2-enylhenicosan-5-amine is sourced from PubChem (CID 87993523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).