7-(methyliminomethyl)-N-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-azepin-6-amine

C12H23N3 — CID 134292232

IUPAC7-(methyliminomethyl)-N-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-azepin-6-amine
SMILESC/N=C/C1=C(NCC(C)C)CCCCN1
InChIInChI=1S/C12H23N3/c1-10(2)8-15-11-6-4-5-7-14-12(11)9-13-3/h9-10,14-15H,4-8H2,1-3H3/b13-9+
InChIKeyAFTUHVNODZXURV-UKTHLTGXSA-N
MW209.34 g/mol
LogP1.92
Rot. Bonds4

About 7-(methyliminomethyl)-N-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-azepin-6-amine

7-(methyliminomethyl)-N-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-azepin-6-amine (PubChem CID 134292232) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is 7-(methyliminomethyl)-N-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-azepin-6-amine.

Molecular Properties

Compound Name7-(methyliminomethyl)-N-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-azepin-6-amine
PubChem CID134292232
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name7-(methyliminomethyl)-N-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-azepin-6-amine
SMILESC/N=C/C1=C(NCC(C)C)CCCCN1
InChIInChI=1S/C12H23N3/c1-10(2)8-15-11-6-4-5-7-14-12(11)9-13-3/h9-10,14-15H,4-8H2,1-3H3/b13-9+
InChIKeyAFTUHVNODZXURV-UKTHLTGXSA-N
XLogP1.92
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(methyliminomethyl)-N-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-azepin-6-amine?
The IUPAC name of 7-(methyliminomethyl)-N-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-azepin-6-amine (CID 134292232) is 7-(methyliminomethyl)-N-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-azepin-6-amine.
What is the SMILES notation for 7-(methyliminomethyl)-N-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-azepin-6-amine?
The canonical SMILES for 7-(methyliminomethyl)-N-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-azepin-6-amine is C/N=C/C1=C(NCC(C)C)CCCCN1.
What is the InChIKey of 7-(methyliminomethyl)-N-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-azepin-6-amine?
The InChIKey is AFTUHVNODZXURV-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H23N3/c1-10(2)8-15-11-6-4-5-7-14-12(11)9-13-3/h9-10,14-15H,4-8H2,1-3H3/b13-9+.
What are the key properties of 7-(methyliminomethyl)-N-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-azepin-6-amine?
7-(methyliminomethyl)-N-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-azepin-6-amine has a molecular weight of 209.34 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(methyliminomethyl)-N-(2-methylpropyl)-2,3,4,5-tetrahydro-1H-azepin-6-amine is sourced from PubChem (CID 134292232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).