N-propyl-3,4,5,6-tetrahydro-2H-azepin-7-amine

C9H18N2 — CID 66490521

IUPACN-propyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCCCNC1=NCCCCC1
InChIInChI=1S/C9H18N2/c1-2-7-10-9-6-4-3-5-8-11-9/h2-8H2,1H3,(H,10,11)
InChIKeyADIWFBYJBKLWSK-UHFFFAOYSA-N
MW154.26 g/mol
LogP1.96
Rot. Bonds2

About N-propyl-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-propyl-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 66490521) has the molecular formula C9H18N2 and a molecular weight of 154.26 g/mol. Its IUPAC name is N-propyl-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-propyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID66490521
Molecular FormulaC9H18N2
Molecular Weight154.26 g/mol
Exact Mass154.15
IUPAC NameN-propyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCCCNC1=NCCCCC1
InChIInChI=1S/C9H18N2/c1-2-7-10-9-6-4-3-5-8-11-9/h2-8H2,1H3,(H,10,11)
InChIKeyADIWFBYJBKLWSK-UHFFFAOYSA-N
XLogP1.96
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.26
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-propyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-propyl-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 66490521) is N-propyl-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-propyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-propyl-3,4,5,6-tetrahydro-2H-azepin-7-amine is CCCNC1=NCCCCC1.
What is the InChIKey of N-propyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is ADIWFBYJBKLWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2/c1-2-7-10-9-6-4-3-5-8-11-9/h2-8H2,1H3,(H,10,11).
What are the key properties of N-propyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-propyl-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 154.26 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-propyl-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 66490521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).