(5aS)-2,5,5a,9a-tetrahydro-1H-3-benzazepine

C10H13N — CID 91272874

IUPAC(5aS)-2,5,5a,9a-tetrahydro-1H-3-benzazepine
SMILESC1=CC2CCN=CC[C@H]2C=C1
InChIInChI=1S/C10H13N/c1-2-4-10-6-8-11-7-5-9(10)3-1/h1-4,7,9-10H,5-6,8H2/t9-,10?/m1/s1
InChIKeyPHIDRZNQDFQGGA-YHMJZVADSA-N
MW147.22 g/mol
LogP2.21
Rot. Bonds

About (5aS)-2,5,5a,9a-tetrahydro-1H-3-benzazepine

(5aS)-2,5,5a,9a-tetrahydro-1H-3-benzazepine (PubChem CID 91272874) has the molecular formula C10H13N and a molecular weight of 147.22 g/mol. Its IUPAC name is (5aS)-2,5,5a,9a-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name(5aS)-2,5,5a,9a-tetrahydro-1H-3-benzazepine
PubChem CID91272874
Molecular FormulaC10H13N
Molecular Weight147.22 g/mol
Exact Mass147.10
IUPAC Name(5aS)-2,5,5a,9a-tetrahydro-1H-3-benzazepine
SMILESC1=CC2CCN=CC[C@H]2C=C1
InChIInChI=1S/C10H13N/c1-2-4-10-6-8-11-7-5-9(10)3-1/h1-4,7,9-10H,5-6,8H2/t9-,10?/m1/s1
InChIKeyPHIDRZNQDFQGGA-YHMJZVADSA-N
XLogP2.21
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3,4,4a,5,8,8a-Hexahydroisoquinoline
CID 123941003
3-(4,5-Difluorocyclohexa-2,4-dien-1-yl)-3-methyl-2,4-dihydropyrrole
CID 164099917
3-Aza-bicyclo[3.2.1]octa-3,6-diene
CID 86038673
2,2',3,3',4',5'-Hexa-hydro-3,4'-bipyridine
CID 129759174
5,5a-dihydro-4H-2-benzazepine
CID 18435514
(4aS,8aS)-3,4,4a,8a-tetrahydroquinoline
CID 53824787
4,5,5a,9a-tetrahydro-3H-2-benzazepine
CID 53961654
2,6,9,9a-tetrahydro-1H-3-benzazepine
CID 54031920
8-Azatricyclo[10.4.0.02,7]hexadeca-3,5,8,11,13,15-hexaene
CID 54068551
3,4,4a,8a-Tetrahydroquinoline
CID 54092524
2,5,5a,9a-tetrahydro-1H-3-benzazepine
CID 54189236
4,5,5a,9a-tetrahydro-3H-1-benzazepine
CID 54378898

Frequently Asked Questions

What is the IUPAC name of (5aS)-2,5,5a,9a-tetrahydro-1H-3-benzazepine?
The IUPAC name of (5aS)-2,5,5a,9a-tetrahydro-1H-3-benzazepine (CID 91272874) is (5aS)-2,5,5a,9a-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for (5aS)-2,5,5a,9a-tetrahydro-1H-3-benzazepine?
The canonical SMILES for (5aS)-2,5,5a,9a-tetrahydro-1H-3-benzazepine is C1=CC2CCN=CC[C@H]2C=C1.
What is the InChIKey of (5aS)-2,5,5a,9a-tetrahydro-1H-3-benzazepine?
The InChIKey is PHIDRZNQDFQGGA-YHMJZVADSA-N. The full InChI is InChI=1S/C10H13N/c1-2-4-10-6-8-11-7-5-9(10)3-1/h1-4,7,9-10H,5-6,8H2/t9-,10?/m1/s1.
What are the key properties of (5aS)-2,5,5a,9a-tetrahydro-1H-3-benzazepine?
(5aS)-2,5,5a,9a-tetrahydro-1H-3-benzazepine has a molecular weight of 147.22 g/mol, XLogP of 2.21, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS)-2,5,5a,9a-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 91272874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).