3-(2-chlorobenzo[b][1]benzazepin-11-yl)-N,N-bis(trideuteriomethyl)propan-1-amine

C19H21ClN2 — CID 162641277

IUPAC3-(2-chlorobenzo[b][1]benzazepin-11-yl)-N,N-bis(trideuteriomethyl)propan-1-amine
SMILES[2H]C([2H])([2H])N(CCCN1c2ccccc2C=Cc2ccc(Cl)cc21)C([2H])([2H])[2H]
InChIInChI=1S/C19H21ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-11,14H,5,12-13H2,1-2H3/i1D3,2D3
InChIKeyVSKOGDPXBVMJCT-WFGJKAKNSA-N
MW318.88 g/mol
LogP4.91
Rot. Bonds6

About 3-(2-chlorobenzo[b][1]benzazepin-11-yl)-N,N-bis(trideuteriomethyl)propan-1-amine

3-(2-chlorobenzo[b][1]benzazepin-11-yl)-N,N-bis(trideuteriomethyl)propan-1-amine (PubChem CID 162641277) has the molecular formula C19H21ClN2 and a molecular weight of 318.88 g/mol. Its IUPAC name is 3-(2-chlorobenzo[b][1]benzazepin-11-yl)-N,N-bis(trideuteriomethyl)propan-1-amine.

Molecular Properties

Compound Name3-(2-chlorobenzo[b][1]benzazepin-11-yl)-N,N-bis(trideuteriomethyl)propan-1-amine
PubChem CID162641277
Molecular FormulaC19H21ClN2
Molecular Weight318.88 g/mol
Exact Mass318.18
IUPAC Name3-(2-chlorobenzo[b][1]benzazepin-11-yl)-N,N-bis(trideuteriomethyl)propan-1-amine
SMILES[2H]C([2H])([2H])N(CCCN1c2ccccc2C=Cc2ccc(Cl)cc21)C([2H])([2H])[2H]
InChIInChI=1S/C19H21ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-11,14H,5,12-13H2,1-2H3/i1D3,2D3
InChIKeyVSKOGDPXBVMJCT-WFGJKAKNSA-N
XLogP4.91
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.88
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-3-(2-methylsulfanylbenzo[b][1]benzazepin-11-yl)propan-1-amine
CID 154324272
3-(8-chloro-1,2,3,4-tetradeuteriophenothiazin-10-yl)-N,N-bis(trideuteriomethyl)propan-1-amine
CID 46198787
10-[3-[bis(trideuteriomethyl)amino]propyl]-8-chlorophenothiazin-3-ol;hydrochloride
CID 139024765
3-(2-chlorophenothiazin-10-yl)-N,N-bis(1,1,2,2,2-pentadeuterioethyl)propan-1-amine;hydrochloride
CID 71314834
2-benzo[b][1]benzazepin-11-yl-N,N-dimethylethanamine;hydrochloride
CID 3069671
10-[3-[bis(trideuteriomethyl)amino]propyl]phenothiazin-2-ol
CID 57369155
2-[3-[bis(trideuteriomethyl)amino]propyl]isoindole-1,3-dione
CID 89296361
3-benzo[b][1]benzazepin-11-yl-N-(trideuteriomethyl)propan-1-amine
CID 126456237
3-(2,9-dichloro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N,N-dimethylpropan-1-amine;hydrochloride
CID 129318631
1-[10-[3-[bis(trideuteriomethyl)amino]propyl]phenothiazin-2-yl]ethanone
CID 71312308
4-benzo[b][1]benzazepin-11-ylbutan-1-ol
CID 10869189
3-pyrido[3,2-b][1,4]benzothiazin-10-yl-N,N-bis(trideuteriomethyl)propan-1-amine
CID 71751860

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorobenzo[b][1]benzazepin-11-yl)-N,N-bis(trideuteriomethyl)propan-1-amine?
The IUPAC name of 3-(2-chlorobenzo[b][1]benzazepin-11-yl)-N,N-bis(trideuteriomethyl)propan-1-amine (CID 162641277) is 3-(2-chlorobenzo[b][1]benzazepin-11-yl)-N,N-bis(trideuteriomethyl)propan-1-amine.
What is the SMILES notation for 3-(2-chlorobenzo[b][1]benzazepin-11-yl)-N,N-bis(trideuteriomethyl)propan-1-amine?
The canonical SMILES for 3-(2-chlorobenzo[b][1]benzazepin-11-yl)-N,N-bis(trideuteriomethyl)propan-1-amine is [2H]C([2H])([2H])N(CCCN1c2ccccc2C=Cc2ccc(Cl)cc21)C([2H])([2H])[2H].
What is the InChIKey of 3-(2-chlorobenzo[b][1]benzazepin-11-yl)-N,N-bis(trideuteriomethyl)propan-1-amine?
The InChIKey is VSKOGDPXBVMJCT-WFGJKAKNSA-N. The full InChI is InChI=1S/C19H21ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-11,14H,5,12-13H2,1-2H3/i1D3,2D3.
What are the key properties of 3-(2-chlorobenzo[b][1]benzazepin-11-yl)-N,N-bis(trideuteriomethyl)propan-1-amine?
3-(2-chlorobenzo[b][1]benzazepin-11-yl)-N,N-bis(trideuteriomethyl)propan-1-amine has a molecular weight of 318.88 g/mol, XLogP of 4.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorobenzo[b][1]benzazepin-11-yl)-N,N-bis(trideuteriomethyl)propan-1-amine is sourced from PubChem (CID 162641277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).