N-(2-methylidenebutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

C11H20N2 — CID 130691357

IUPACN-(2-methylidenebutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC=C(CC)CNC1=NCCCCC1
InChIInChI=1S/C11H20N2/c1-3-10(2)9-13-11-7-5-4-6-8-12-11/h2-9H2,1H3,(H,12,13)
InChIKeyLXFCDJNGSUUPSP-UHFFFAOYSA-N
MW180.29 g/mol
LogP2.51
Rot. Bonds3

About N-(2-methylidenebutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine

N-(2-methylidenebutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 130691357) has the molecular formula C11H20N2 and a molecular weight of 180.29 g/mol. Its IUPAC name is N-(2-methylidenebutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-(2-methylidenebutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID130691357
Molecular FormulaC11H20N2
Molecular Weight180.29 g/mol
Exact Mass180.16
IUPAC NameN-(2-methylidenebutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC=C(CC)CNC1=NCCCCC1
InChIInChI=1S/C11H20N2/c1-3-10(2)9-13-11-7-5-4-6-8-12-11/h2-9H2,1H3,(H,12,13)
InChIKeyLXFCDJNGSUUPSP-UHFFFAOYSA-N
XLogP2.51
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylidenebutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-(2-methylidenebutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 130691357) is N-(2-methylidenebutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-(2-methylidenebutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-(2-methylidenebutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is C=C(CC)CNC1=NCCCCC1.
What is the InChIKey of N-(2-methylidenebutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is LXFCDJNGSUUPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2/c1-3-10(2)9-13-11-7-5-4-6-8-12-11/h2-9H2,1H3,(H,12,13).
What are the key properties of N-(2-methylidenebutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-(2-methylidenebutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 180.29 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylidenebutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 130691357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).