(3S)-2,3,4,7-tetrahydro-1H-azepin-3-amine

C6H12N2 — CID 155145440

IUPAC(3S)-2,3,4,7-tetrahydro-1H-azepin-3-amine
SMILESN[C@H]1CC=CCNC1
InChIInChI=1S/C6H12N2/c7-6-3-1-2-4-8-5-6/h1-2,6,8H,3-5,7H2/t6-/m0/s1
InChIKeyKAWIECFQLCXGSP-LURJTMIESA-N
MW112.18 g/mol
LogP-0.14
Rot. Bonds

About (3S)-2,3,4,7-tetrahydro-1H-azepin-3-amine

(3S)-2,3,4,7-tetrahydro-1H-azepin-3-amine (PubChem CID 155145440) has the molecular formula C6H12N2 and a molecular weight of 112.18 g/mol. Its IUPAC name is (3S)-2,3,4,7-tetrahydro-1H-azepin-3-amine.

Molecular Properties

Compound Name(3S)-2,3,4,7-tetrahydro-1H-azepin-3-amine
PubChem CID155145440
Molecular FormulaC6H12N2
Molecular Weight112.18 g/mol
Exact Mass112.10
IUPAC Name(3S)-2,3,4,7-tetrahydro-1H-azepin-3-amine
SMILESN[C@H]1CC=CCNC1
InChIInChI=1S/C6H12N2/c7-6-3-1-2-4-8-5-6/h1-2,6,8H,3-5,7H2/t6-/m0/s1
InChIKeyKAWIECFQLCXGSP-LURJTMIESA-N
XLogP-0.14
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500112.18
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2,3,4,7-tetrahydro-1H-azepine
CID 70331266
(3aS,7aS)-2,3,3a,4,7,7a-hexahydro-1H-isoindole
CID 28665047
(6Z)-2-methyl-3,4,5,8-tetrahydro-2H-1,4-oxazocine
CID 175610954
(3aS,7aR)-2,3,3a,4,7,7a-hexahydro-1H-isoindole;hydrochloride
CID 112756806
cyclohex-4-ene-1,2-diamine;hydrochloride
CID 19043994
(1R,2R)-cyclohex-4-ene-1,2-diamine;hydrochloride
CID 163198404
3-(4-chloro-3-methylphenyl)-2,3,4,7-tetrahydro-1H-azepine
CID 71541194
(3E)-cyclooct-3-en-1-amine
CID 139404847
1,2,3,6-tetrahydropyridine
CID 12750
2-(4-cyclopentylpiperidin-3-yl)-1,2,3,6-tetrahydropyridine
CID 146587440
(1S,6S)-7,9-diazabicyclo[4.2.2]dec-3-ene
CID 123665162
(4E,8E)-1,2,3,6,7,10-hexahydroazecine
CID 142299447

Frequently Asked Questions

What is the IUPAC name of (3S)-2,3,4,7-tetrahydro-1H-azepin-3-amine?
The IUPAC name of (3S)-2,3,4,7-tetrahydro-1H-azepin-3-amine (CID 155145440) is (3S)-2,3,4,7-tetrahydro-1H-azepin-3-amine.
What is the SMILES notation for (3S)-2,3,4,7-tetrahydro-1H-azepin-3-amine?
The canonical SMILES for (3S)-2,3,4,7-tetrahydro-1H-azepin-3-amine is N[C@H]1CC=CCNC1.
What is the InChIKey of (3S)-2,3,4,7-tetrahydro-1H-azepin-3-amine?
The InChIKey is KAWIECFQLCXGSP-LURJTMIESA-N. The full InChI is InChI=1S/C6H12N2/c7-6-3-1-2-4-8-5-6/h1-2,6,8H,3-5,7H2/t6-/m0/s1.
What are the key properties of (3S)-2,3,4,7-tetrahydro-1H-azepin-3-amine?
(3S)-2,3,4,7-tetrahydro-1H-azepin-3-amine has a molecular weight of 112.18 g/mol, XLogP of -0.14, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,3,4,7-tetrahydro-1H-azepin-3-amine is sourced from PubChem (CID 155145440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).