1-N,1-N-diethyl-4-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pentane-1,4-diamine

C15H31N3 — CID 2999391

IUPAC1-N,1-N-diethyl-4-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pentane-1,4-diamine
SMILESCCN(CC)CCCC(C)NC1=NCCCCC1
InChIInChI=1S/C15H31N3/c1-4-18(5-2)13-9-10-14(3)17-15-11-7-6-8-12-16-15/h14H,4-13H2,1-3H3,(H,16,17)
InChIKeyITSPQVWXOKXVIC-UHFFFAOYSA-N
MW253.43 g/mol
LogP3.06
Rot. Bonds7

About 1-N,1-N-diethyl-4-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pentane-1,4-diamine

1-N,1-N-diethyl-4-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pentane-1,4-diamine (PubChem CID 2999391) has the molecular formula C15H31N3 and a molecular weight of 253.43 g/mol. Its IUPAC name is 1-N,1-N-diethyl-4-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pentane-1,4-diamine.

Molecular Properties

Compound Name1-N,1-N-diethyl-4-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pentane-1,4-diamine
PubChem CID2999391
Molecular FormulaC15H31N3
Molecular Weight253.43 g/mol
Exact Mass253.25
IUPAC Name1-N,1-N-diethyl-4-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pentane-1,4-diamine
SMILESCCN(CC)CCCC(C)NC1=NCCCCC1
InChIInChI=1S/C15H31N3/c1-4-18(5-2)13-9-10-14(3)17-15-11-7-6-8-12-16-15/h14H,4-13H2,1-3H3,(H,16,17)
InChIKeyITSPQVWXOKXVIC-UHFFFAOYSA-N
XLogP3.06
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-N,1-N-diethyl-4-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pentane-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-diethyl-4-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pentane-1,4-diamine?
The IUPAC name of 1-N,1-N-diethyl-4-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pentane-1,4-diamine (CID 2999391) is 1-N,1-N-diethyl-4-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pentane-1,4-diamine.
What is the SMILES notation for 1-N,1-N-diethyl-4-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pentane-1,4-diamine?
The canonical SMILES for 1-N,1-N-diethyl-4-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pentane-1,4-diamine is CCN(CC)CCCC(C)NC1=NCCCCC1.
What is the InChIKey of 1-N,1-N-diethyl-4-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pentane-1,4-diamine?
The InChIKey is ITSPQVWXOKXVIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3/c1-4-18(5-2)13-9-10-14(3)17-15-11-7-6-8-12-16-15/h14H,4-13H2,1-3H3,(H,16,17).
What are the key properties of 1-N,1-N-diethyl-4-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pentane-1,4-diamine?
1-N,1-N-diethyl-4-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pentane-1,4-diamine has a molecular weight of 253.43 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-diethyl-4-N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)pentane-1,4-diamine is sourced from PubChem (CID 2999391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).