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

C10H20N2 — CID 78909138

IUPACN-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCCCCNC1=NCCCCC1
InChIInChI=1S/C10H20N2/c1-2-3-8-11-10-7-5-4-6-9-12-10/h2-9H2,1H3,(H,11,12)
InChIKeyMFQZTXKNVIOBFW-UHFFFAOYSA-N
MW168.28 g/mol
LogP2.35
Rot. Bonds3

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

N-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 78909138) has the molecular formula C10H20N2 and a molecular weight of 168.28 g/mol. Its IUPAC name is N-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID78909138
Molecular FormulaC10H20N2
Molecular Weight168.28 g/mol
Exact Mass168.16
IUPAC NameN-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESCCCCNC1=NCCCCC1
InChIInChI=1S/C10H20N2/c1-2-3-8-11-10-7-5-4-6-9-12-10/h2-9H2,1H3,(H,11,12)
InChIKeyMFQZTXKNVIOBFW-UHFFFAOYSA-N
XLogP2.35
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 78909138) is N-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine is CCCCNC1=NCCCCC1.
What is the InChIKey of N-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is MFQZTXKNVIOBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2/c1-2-3-8-11-10-7-5-4-6-9-12-10/h2-9H2,1H3,(H,11,12).
What are the key properties of N-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 168.28 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 78909138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).