7-pentyl-2,3-dihydro-1H-1,4-diazepin-5-amine

C10H19N3 — CID 69443040

IUPAC7-pentyl-2,3-dihydro-1H-1,4-diazepin-5-amine
SMILESCCCCCC1=CC(N)=NCCN1
InChIInChI=1S/C10H19N3/c1-2-3-4-5-9-8-10(11)13-7-6-12-9/h8,12H,2-7H2,1H3,(H2,11,13)
InChIKeyPEXANQYYJOOWNS-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.41
Rot. Bonds4

About 7-pentyl-2,3-dihydro-1H-1,4-diazepin-5-amine

7-pentyl-2,3-dihydro-1H-1,4-diazepin-5-amine (PubChem CID 69443040) has the molecular formula C10H19N3 and a molecular weight of 181.28 g/mol. Its IUPAC name is 7-pentyl-2,3-dihydro-1H-1,4-diazepin-5-amine.

Molecular Properties

Compound Name7-pentyl-2,3-dihydro-1H-1,4-diazepin-5-amine
PubChem CID69443040
Molecular FormulaC10H19N3
Molecular Weight181.28 g/mol
Exact Mass181.16
IUPAC Name7-pentyl-2,3-dihydro-1H-1,4-diazepin-5-amine
SMILESCCCCCC1=CC(N)=NCCN1
InChIInChI=1S/C10H19N3/c1-2-3-4-5-9-8-10(11)13-7-6-12-9/h8,12H,2-7H2,1H3,(H2,11,13)
InChIKeyPEXANQYYJOOWNS-UHFFFAOYSA-N
XLogP1.41
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-pentyl-2,3-dihydro-1H-1,4-diazepin-5-amine?
The IUPAC name of 7-pentyl-2,3-dihydro-1H-1,4-diazepin-5-amine (CID 69443040) is 7-pentyl-2,3-dihydro-1H-1,4-diazepin-5-amine.
What is the SMILES notation for 7-pentyl-2,3-dihydro-1H-1,4-diazepin-5-amine?
The canonical SMILES for 7-pentyl-2,3-dihydro-1H-1,4-diazepin-5-amine is CCCCCC1=CC(N)=NCCN1.
What is the InChIKey of 7-pentyl-2,3-dihydro-1H-1,4-diazepin-5-amine?
The InChIKey is PEXANQYYJOOWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3/c1-2-3-4-5-9-8-10(11)13-7-6-12-9/h8,12H,2-7H2,1H3,(H2,11,13).
What are the key properties of 7-pentyl-2,3-dihydro-1H-1,4-diazepin-5-amine?
7-pentyl-2,3-dihydro-1H-1,4-diazepin-5-amine has a molecular weight of 181.28 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pentyl-2,3-dihydro-1H-1,4-diazepin-5-amine is sourced from PubChem (CID 69443040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).