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

C11H18Cl2N2 — CID 142386841

IUPACN-(3,3-dichloro-2-methylidenebutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC=C(CNC1=NCCCCC1)C(C)(Cl)Cl
InChIInChI=1S/C11H18Cl2N2/c1-9(11(2,12)13)8-15-10-6-4-3-5-7-14-10/h1,3-8H2,2H3,(H,14,15)
InChIKeyPKGDKLAJBBUMQI-UHFFFAOYSA-N
MW249.18 g/mol
LogP3.30
Rot. Bonds3

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

N-(3,3-dichloro-2-methylidenebutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 142386841) has the molecular formula C11H18Cl2N2 and a molecular weight of 249.18 g/mol. Its IUPAC name is N-(3,3-dichloro-2-methylidenebutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound NameN-(3,3-dichloro-2-methylidenebutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID142386841
Molecular FormulaC11H18Cl2N2
Molecular Weight249.18 g/mol
Exact Mass248.08
IUPAC NameN-(3,3-dichloro-2-methylidenebutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESC=C(CNC1=NCCCCC1)C(C)(Cl)Cl
InChIInChI=1S/C11H18Cl2N2/c1-9(11(2,12)13)8-15-10-6-4-3-5-7-14-10/h1,3-8H2,2H3,(H,14,15)
InChIKeyPKGDKLAJBBUMQI-UHFFFAOYSA-N
XLogP3.30
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.18
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dichloro-2-methylidenebutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of N-(3,3-dichloro-2-methylidenebutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 142386841) is N-(3,3-dichloro-2-methylidenebutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for N-(3,3-dichloro-2-methylidenebutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for N-(3,3-dichloro-2-methylidenebutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is C=C(CNC1=NCCCCC1)C(C)(Cl)Cl.
What is the InChIKey of N-(3,3-dichloro-2-methylidenebutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is PKGDKLAJBBUMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18Cl2N2/c1-9(11(2,12)13)8-15-10-6-4-3-5-7-14-10/h1,3-8H2,2H3,(H,14,15).
What are the key properties of N-(3,3-dichloro-2-methylidenebutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine?
N-(3,3-dichloro-2-methylidenebutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 249.18 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dichloro-2-methylidenebutyl)-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 142386841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).