5-[4-(tridecylamino)butyl]undecane-1,11-diamine

C28H61N3 — CID 139942223

IUPAC5-[4-(tridecylamino)butyl]undecane-1,11-diamine
SMILESCCCCCCCCCCCCCNCCCCC(CCCCN)CCCCCCN
InChIInChI=1S/C28H61N3/c1-2-3-4-5-6-7-8-9-10-13-19-26-31-27-20-16-23-28(22-15-18-25-30)21-14-11-12-17-24-29/h28,31H,2-27,29-30H2,1H3
InChIKeyKFOSEFQYBMWGKS-UHFFFAOYSA-N
MW439.82 g/mol
LogP7.71
Rot. Bonds27

About 5-[4-(tridecylamino)butyl]undecane-1,11-diamine

5-[4-(tridecylamino)butyl]undecane-1,11-diamine (PubChem CID 139942223) has the molecular formula C28H61N3 and a molecular weight of 439.82 g/mol. Its IUPAC name is 5-[4-(tridecylamino)butyl]undecane-1,11-diamine.

Molecular Properties

Compound Name5-[4-(tridecylamino)butyl]undecane-1,11-diamine
PubChem CID139942223
Molecular FormulaC28H61N3
Molecular Weight439.82 g/mol
Exact Mass439.49
IUPAC Name5-[4-(tridecylamino)butyl]undecane-1,11-diamine
SMILESCCCCCCCCCCCCCNCCCCC(CCCCN)CCCCCCN
InChIInChI=1S/C28H61N3/c1-2-3-4-5-6-7-8-9-10-13-19-26-31-27-20-16-23-28(22-15-18-25-30)21-14-11-12-17-24-29/h28,31H,2-27,29-30H2,1H3
InChIKeyKFOSEFQYBMWGKS-UHFFFAOYSA-N
XLogP7.71
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds27
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.82
LogP ≤ 57.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[4-(tridecylamino)butyl]undecane-1,11-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

N'-pentyltridecane-1,13-diamine
CID 174397381
N'-dodecylheptane-1,7-diamine
CID 122537296
heptan-1-amine;N-nonylnonan-1-amine
CID 175163208
5-hexyldodecan-1-amine
CID 129015386
hexan-1-amine;N-hexylhexan-1-amine
CID 118077352
N'-tetradecylbutane-1,4-diamine;hydrochloride
CID 73211859
N-butyl-4-hexyldocosan-1-amine
CID 172700029
4-heptylundecan-1-amine
CID 146490531
4-hexylundecan-1-amine
CID 167174040
N'-butyloctadecane-1,18-diamine
CID 19427141
ethane;N'-pentylbutane-1,4-diamine
CID 171066485
3-ethyl-N'-octylhexane-1,6-diamine
CID 113337396

Frequently Asked Questions

What is the IUPAC name of 5-[4-(tridecylamino)butyl]undecane-1,11-diamine?
The IUPAC name of 5-[4-(tridecylamino)butyl]undecane-1,11-diamine (CID 139942223) is 5-[4-(tridecylamino)butyl]undecane-1,11-diamine.
What is the SMILES notation for 5-[4-(tridecylamino)butyl]undecane-1,11-diamine?
The canonical SMILES for 5-[4-(tridecylamino)butyl]undecane-1,11-diamine is CCCCCCCCCCCCCNCCCCC(CCCCN)CCCCCCN.
What is the InChIKey of 5-[4-(tridecylamino)butyl]undecane-1,11-diamine?
The InChIKey is KFOSEFQYBMWGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H61N3/c1-2-3-4-5-6-7-8-9-10-13-19-26-31-27-20-16-23-28(22-15-18-25-30)21-14-11-12-17-24-29/h28,31H,2-27,29-30H2,1H3.
What are the key properties of 5-[4-(tridecylamino)butyl]undecane-1,11-diamine?
5-[4-(tridecylamino)butyl]undecane-1,11-diamine has a molecular weight of 439.82 g/mol, XLogP of 7.71, 27 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(tridecylamino)butyl]undecane-1,11-diamine is sourced from PubChem (CID 139942223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).