N-butyl-4-hexyldocosan-1-amine

C32H67N — CID 172700029

IUPACN-butyl-4-hexyldocosan-1-amine
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCC)CCCNCCCC
InChIInChI=1S/C32H67N/c1-4-7-10-12-13-14-15-16-17-18-19-20-21-22-23-25-28-32(27-24-11-8-5-2)29-26-31-33-30-9-6-3/h32-33H,4-31H2,1-3H3
InChIKeyCVJQWKQWYLGHTR-UHFFFAOYSA-N
MW465.90 g/mol
LogP11.39
Rot. Bonds29

About N-butyl-4-hexyldocosan-1-amine

N-butyl-4-hexyldocosan-1-amine (PubChem CID 172700029) has the molecular formula C32H67N and a molecular weight of 465.90 g/mol. Its IUPAC name is N-butyl-4-hexyldocosan-1-amine.

Molecular Properties

Compound NameN-butyl-4-hexyldocosan-1-amine
PubChem CID172700029
Molecular FormulaC32H67N
Molecular Weight465.90 g/mol
Exact Mass465.53
IUPAC NameN-butyl-4-hexyldocosan-1-amine
SMILESCCCCCCCCCCCCCCCCCCC(CCCCCC)CCCNCCCC
InChIInChI=1S/C32H67N/c1-4-7-10-12-13-14-15-16-17-18-19-20-21-22-23-25-28-32(27-24-11-8-5-2)29-26-31-33-30-9-6-3/h32-33H,4-31H2,1-3H3
InChIKeyCVJQWKQWYLGHTR-UHFFFAOYSA-N
XLogP11.39
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds29
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.90
LogP ≤ 511.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-hexyl-9-methyl-6-(3-methylbutyl)decan-1-amine
CID 154328123
5-[4-(tridecylamino)butyl]undecane-1,11-diamine
CID 139942223
7-pentylheptadecane
CID 528528
15-pentylheptatriacontane
CID 91048198
7-pentylnonadecane
CID 59903423
8-heptyloctadecane
CID 173205504
9-hexylicosane
CID 54443478
13-pentylheptacosane
CID 91387927
10-octylicosane
CID 20514731
18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane
CID 162711023
11-pentylheptacosane
CID 91575569
17-pentylhexatriacontane
CID 91327833

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-hexyldocosan-1-amine?
The IUPAC name of N-butyl-4-hexyldocosan-1-amine (CID 172700029) is N-butyl-4-hexyldocosan-1-amine.
What is the SMILES notation for N-butyl-4-hexyldocosan-1-amine?
The canonical SMILES for N-butyl-4-hexyldocosan-1-amine is CCCCCCCCCCCCCCCCCCC(CCCCCC)CCCNCCCC.
What is the InChIKey of N-butyl-4-hexyldocosan-1-amine?
The InChIKey is CVJQWKQWYLGHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H67N/c1-4-7-10-12-13-14-15-16-17-18-19-20-21-22-23-25-28-32(27-24-11-8-5-2)29-26-31-33-30-9-6-3/h32-33H,4-31H2,1-3H3.
What are the key properties of N-butyl-4-hexyldocosan-1-amine?
N-butyl-4-hexyldocosan-1-amine has a molecular weight of 465.90 g/mol, XLogP of 11.39, 29 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-hexyldocosan-1-amine is sourced from PubChem (CID 172700029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).