3-N-[2,2-bis(ethylamino)ethyl]hexane-1,3,6-triamine

C12H31N5 — CID 54314334

IUPAC3-N-[2,2-bis(ethylamino)ethyl]hexane-1,3,6-triamine
SMILESCCNC(CNC(CCN)CCCN)NCC
InChIInChI=1S/C12H31N5/c1-3-15-12(16-4-2)10-17-11(7-9-14)6-5-8-13/h11-12,15-17H,3-10,13-14H2,1-2H3
InChIKeySNBUPUBGYOMSJY-UHFFFAOYSA-N
MW245.41 g/mol
LogP-0.42
Rot. Bonds12

About 3-N-[2,2-bis(ethylamino)ethyl]hexane-1,3,6-triamine

3-N-[2,2-bis(ethylamino)ethyl]hexane-1,3,6-triamine (PubChem CID 54314334) has the molecular formula C12H31N5 and a molecular weight of 245.41 g/mol. Its IUPAC name is 3-N-[2,2-bis(ethylamino)ethyl]hexane-1,3,6-triamine.

Molecular Properties

Compound Name3-N-[2,2-bis(ethylamino)ethyl]hexane-1,3,6-triamine
PubChem CID54314334
Molecular FormulaC12H31N5
Molecular Weight245.41 g/mol
Exact Mass245.26
IUPAC Name3-N-[2,2-bis(ethylamino)ethyl]hexane-1,3,6-triamine
SMILESCCNC(CNC(CCN)CCCN)NCC
InChIInChI=1S/C12H31N5/c1-3-15-12(16-4-2)10-17-11(7-9-14)6-5-8-13/h11-12,15-17H,3-10,13-14H2,1-2H3
InChIKeySNBUPUBGYOMSJY-UHFFFAOYSA-N
XLogP-0.42
TPSA88.13 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 5-0.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-N-[2,2-bis(ethylamino)ethyl]hexane-1,3,6-triamine 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

(2S)-1-N-(3-aminopropyl)-2-N-ethylpentane-1,2,5-triamine
CID 10805361
8-amino-5-(ethylamino)octan-3-one
CID 170040834
2-N,4-N-diethylhexane-1,2,4,6-tetramine
CID 174662598
1-[(5-amino-1-methoxypentan-2-yl)amino]pentan-2-ol
CID 103391070
4-N-ethylocta-6,7-diene-1,4-diamine
CID 57256181
8-amino-5-(ethylamino)-2-methyloctan-3-one
CID 167221921
docosane;4-N-ethylpentane-1,4-diamine
CID 174439569
3-N-propylhexane-1,3-diamine
CID 88724695
N-[(3S)-6-aminohexan-3-yl]acetamide
CID 143107836
3-ethyl-N,2-dimethylhexane-1,6-diamine
CID 167243609
(2R)-5-amino-2-(ethylamino)pentanoic acid
CID 143752846
N-ethyltetradecan-7-amine
CID 87847195

Frequently Asked Questions

What is the IUPAC name of 3-N-[2,2-bis(ethylamino)ethyl]hexane-1,3,6-triamine?
The IUPAC name of 3-N-[2,2-bis(ethylamino)ethyl]hexane-1,3,6-triamine (CID 54314334) is 3-N-[2,2-bis(ethylamino)ethyl]hexane-1,3,6-triamine.
What is the SMILES notation for 3-N-[2,2-bis(ethylamino)ethyl]hexane-1,3,6-triamine?
The canonical SMILES for 3-N-[2,2-bis(ethylamino)ethyl]hexane-1,3,6-triamine is CCNC(CNC(CCN)CCCN)NCC.
What is the InChIKey of 3-N-[2,2-bis(ethylamino)ethyl]hexane-1,3,6-triamine?
The InChIKey is SNBUPUBGYOMSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H31N5/c1-3-15-12(16-4-2)10-17-11(7-9-14)6-5-8-13/h11-12,15-17H,3-10,13-14H2,1-2H3.
What are the key properties of 3-N-[2,2-bis(ethylamino)ethyl]hexane-1,3,6-triamine?
3-N-[2,2-bis(ethylamino)ethyl]hexane-1,3,6-triamine has a molecular weight of 245.41 g/mol, XLogP of -0.42, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[2,2-bis(ethylamino)ethyl]hexane-1,3,6-triamine is sourced from PubChem (CID 54314334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).