6-chloro-3,3-dimethyl-2,8-di(propan-2-yl)-4,5-dihydro-1H-2-benzazepine

C18H28ClN — CID 166552959

IUPAC6-chloro-3,3-dimethyl-2,8-di(propan-2-yl)-4,5-dihydro-1H-2-benzazepine
SMILESCC(C)c1cc(Cl)c2c(c1)CN(C(C)C)C(C)(C)CC2
InChIInChI=1S/C18H28ClN/c1-12(2)14-9-15-11-20(13(3)4)18(5,6)8-7-16(15)17(19)10-14/h9-10,12-13H,7-8,11H2,1-6H3
InChIKeyXCJSBPJAJUZTAQ-UHFFFAOYSA-N
MW293.88 g/mol
LogP5.40
Rot. Bonds2

About 6-chloro-3,3-dimethyl-2,8-di(propan-2-yl)-4,5-dihydro-1H-2-benzazepine

6-chloro-3,3-dimethyl-2,8-di(propan-2-yl)-4,5-dihydro-1H-2-benzazepine (PubChem CID 166552959) has the molecular formula C18H28ClN and a molecular weight of 293.88 g/mol. Its IUPAC name is 6-chloro-3,3-dimethyl-2,8-di(propan-2-yl)-4,5-dihydro-1H-2-benzazepine.

Molecular Properties

Compound Name6-chloro-3,3-dimethyl-2,8-di(propan-2-yl)-4,5-dihydro-1H-2-benzazepine
PubChem CID166552959
Molecular FormulaC18H28ClN
Molecular Weight293.88 g/mol
Exact Mass293.19
IUPAC Name6-chloro-3,3-dimethyl-2,8-di(propan-2-yl)-4,5-dihydro-1H-2-benzazepine
SMILESCC(C)c1cc(Cl)c2c(c1)CN(C(C)C)C(C)(C)CC2
InChIInChI=1S/C18H28ClN/c1-12(2)14-9-15-11-20(13(3)4)18(5,6)8-7-16(15)17(19)10-14/h9-10,12-13H,7-8,11H2,1-6H3
InChIKeyXCJSBPJAJUZTAQ-UHFFFAOYSA-N
XLogP5.40
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.88
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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(1R)-1-(7-chloro-2,3-dihydro-1H-inden-5-yl)ethanamine
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1-(3-chloro-2-methoxy-5-propan-2-ylphenyl)cyclopropan-1-ol
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4-chloro-6-propan-2-yl-1,3-benzodioxole
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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3,3-dimethyl-2,8-di(propan-2-yl)-4,5-dihydro-1H-2-benzazepine?
The IUPAC name of 6-chloro-3,3-dimethyl-2,8-di(propan-2-yl)-4,5-dihydro-1H-2-benzazepine (CID 166552959) is 6-chloro-3,3-dimethyl-2,8-di(propan-2-yl)-4,5-dihydro-1H-2-benzazepine.
What is the SMILES notation for 6-chloro-3,3-dimethyl-2,8-di(propan-2-yl)-4,5-dihydro-1H-2-benzazepine?
The canonical SMILES for 6-chloro-3,3-dimethyl-2,8-di(propan-2-yl)-4,5-dihydro-1H-2-benzazepine is CC(C)c1cc(Cl)c2c(c1)CN(C(C)C)C(C)(C)CC2.
What is the InChIKey of 6-chloro-3,3-dimethyl-2,8-di(propan-2-yl)-4,5-dihydro-1H-2-benzazepine?
The InChIKey is XCJSBPJAJUZTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN/c1-12(2)14-9-15-11-20(13(3)4)18(5,6)8-7-16(15)17(19)10-14/h9-10,12-13H,7-8,11H2,1-6H3.
What are the key properties of 6-chloro-3,3-dimethyl-2,8-di(propan-2-yl)-4,5-dihydro-1H-2-benzazepine?
6-chloro-3,3-dimethyl-2,8-di(propan-2-yl)-4,5-dihydro-1H-2-benzazepine has a molecular weight of 293.88 g/mol, XLogP of 5.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3,3-dimethyl-2,8-di(propan-2-yl)-4,5-dihydro-1H-2-benzazepine is sourced from PubChem (CID 166552959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).