(3S)-7-bromo-N,N-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-amine

C12H17BrN2 — CID 125424444

IUPAC(3S)-7-bromo-N,N-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-amine
SMILESCN(C)[C@H]1CCc2cc(Br)ccc2NC1
InChIInChI=1S/C12H17BrN2/c1-15(2)11-5-3-9-7-10(13)4-6-12(9)14-8-11/h4,6-7,11,14H,3,5,8H2,1-2H3/t11-/m0/s1
InChIKeyVSPBUBMCKSGMHF-NSHDSACASA-N
MW269.19 g/mol
LogP2.74
Rot. Bonds1

About (3S)-7-bromo-N,N-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-amine

(3S)-7-bromo-N,N-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-amine (PubChem CID 125424444) has the molecular formula C12H17BrN2 and a molecular weight of 269.19 g/mol. Its IUPAC name is (3S)-7-bromo-N,N-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-amine.

Molecular Properties

Compound Name(3S)-7-bromo-N,N-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-amine
PubChem CID125424444
Molecular FormulaC12H17BrN2
Molecular Weight269.19 g/mol
Exact Mass268.06
IUPAC Name(3S)-7-bromo-N,N-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-amine
SMILESCN(C)[C@H]1CCc2cc(Br)ccc2NC1
InChIInChI=1S/C12H17BrN2/c1-15(2)11-5-3-9-7-10(13)4-6-12(9)14-8-11/h4,6-7,11,14H,3,5,8H2,1-2H3/t11-/m0/s1
InChIKeyVSPBUBMCKSGMHF-NSHDSACASA-N
XLogP2.74
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.19
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-bromo-N,N-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-amine?
The IUPAC name of (3S)-7-bromo-N,N-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-amine (CID 125424444) is (3S)-7-bromo-N,N-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-amine.
What is the SMILES notation for (3S)-7-bromo-N,N-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-amine?
The canonical SMILES for (3S)-7-bromo-N,N-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-amine is CN(C)[C@H]1CCc2cc(Br)ccc2NC1.
What is the InChIKey of (3S)-7-bromo-N,N-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-amine?
The InChIKey is VSPBUBMCKSGMHF-NSHDSACASA-N. The full InChI is InChI=1S/C12H17BrN2/c1-15(2)11-5-3-9-7-10(13)4-6-12(9)14-8-11/h4,6-7,11,14H,3,5,8H2,1-2H3/t11-/m0/s1.
What are the key properties of (3S)-7-bromo-N,N-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-amine?
(3S)-7-bromo-N,N-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-amine has a molecular weight of 269.19 g/mol, XLogP of 2.74, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-bromo-N,N-dimethyl-2,3,4,5-tetrahydro-1H-1-benzazepin-3-amine is sourced from PubChem (CID 125424444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).