4-N-[4-(butylamino)butyl]-1-N,1-N'-diethylbutane-1,1,4-triamine

C16H38N4 — CID 87772787

IUPAC4-N-[4-(butylamino)butyl]-1-N,1-N'-diethylbutane-1,1,4-triamine
SMILESCCCCNCCCCNCCCC(NCC)NCC
InChIInChI=1S/C16H38N4/c1-4-7-12-17-13-8-9-14-18-15-10-11-16(19-5-2)20-6-3/h16-20H,4-15H2,1-3H3
InChIKeyDTTWKJLEHAKVNO-UHFFFAOYSA-N
MW286.51 g/mol
LogP2.07
Rot. Bonds16

About 4-N-[4-(butylamino)butyl]-1-N,1-N'-diethylbutane-1,1,4-triamine

4-N-[4-(butylamino)butyl]-1-N,1-N'-diethylbutane-1,1,4-triamine (PubChem CID 87772787) has the molecular formula C16H38N4 and a molecular weight of 286.51 g/mol. Its IUPAC name is 4-N-[4-(butylamino)butyl]-1-N,1-N'-diethylbutane-1,1,4-triamine.

Molecular Properties

Compound Name4-N-[4-(butylamino)butyl]-1-N,1-N'-diethylbutane-1,1,4-triamine
PubChem CID87772787
Molecular FormulaC16H38N4
Molecular Weight286.51 g/mol
Exact Mass286.31
IUPAC Name4-N-[4-(butylamino)butyl]-1-N,1-N'-diethylbutane-1,1,4-triamine
SMILESCCCCNCCCCNCCCC(NCC)NCC
InChIInChI=1S/C16H38N4/c1-4-7-12-17-13-8-9-14-18-15-10-11-16(19-5-2)20-6-3/h16-20H,4-15H2,1-3H3
InChIKeyDTTWKJLEHAKVNO-UHFFFAOYSA-N
XLogP2.07
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.51
LogP ≤ 52.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-N'-[4-(butylamino)butyl]-1-N-ethyl-4-N-[4-(ethylamino)butyl]butane-1,1,4-triamine
CID 87771515
1-N,1-N'-diethyldecane-1,1-diamine
CID 141499810
3-N-ethyl-1-N-[4-[3-(ethylamino)butylamino]butyl]butane-1,3-diamine;tetrahydrochloride
CID 10181201
3-N-ethyl-1-N-[4-[3-(ethylamino)butylamino]butyl]butane-1,3-diamine;vanadium
CID 161302132
N'-butyl-N-ethylnonane-1,9-diamine
CID 138750457
N-butyltetradecan-1-amine
CID 3548872
4-N-heptyl-1-N,7-N-dihexylheptane-1,4,7-triamine
CID 14837601
1-N,1-N'-bis[3-(ethylamino)propyl]heptane-1,1-diamine;tetrahydrochloride
CID 173339622
N-butylbutan-1-amine;hydrochloride
CID 3083954
N-(3-methylbutyl)heptan-1-amine
CID 22348867
N-butyl-3-chlorobutan-1-amine
CID 65025010
N-(4-methylpentyl)tetradecan-1-amine
CID 143841581

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(butylamino)butyl]-1-N,1-N'-diethylbutane-1,1,4-triamine?
The IUPAC name of 4-N-[4-(butylamino)butyl]-1-N,1-N'-diethylbutane-1,1,4-triamine (CID 87772787) is 4-N-[4-(butylamino)butyl]-1-N,1-N'-diethylbutane-1,1,4-triamine.
What is the SMILES notation for 4-N-[4-(butylamino)butyl]-1-N,1-N'-diethylbutane-1,1,4-triamine?
The canonical SMILES for 4-N-[4-(butylamino)butyl]-1-N,1-N'-diethylbutane-1,1,4-triamine is CCCCNCCCCNCCCC(NCC)NCC.
What is the InChIKey of 4-N-[4-(butylamino)butyl]-1-N,1-N'-diethylbutane-1,1,4-triamine?
The InChIKey is DTTWKJLEHAKVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H38N4/c1-4-7-12-17-13-8-9-14-18-15-10-11-16(19-5-2)20-6-3/h16-20H,4-15H2,1-3H3.
What are the key properties of 4-N-[4-(butylamino)butyl]-1-N,1-N'-diethylbutane-1,1,4-triamine?
4-N-[4-(butylamino)butyl]-1-N,1-N'-diethylbutane-1,1,4-triamine has a molecular weight of 286.51 g/mol, XLogP of 2.07, 16 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-(butylamino)butyl]-1-N,1-N'-diethylbutane-1,1,4-triamine is sourced from PubChem (CID 87772787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).