3-[3-(cyclopropylmethyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol;hydrobromide

C20H30BrNO — CID 173446342

IUPAC3-[3-(cyclopropylmethyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol;hydrobromide
SMILESBr.Oc1cccc(C23CCCCC2CCN(CC2CC2)CC3)c1
InChIInChI=1S/C20H29NO.BrH/c22-19-6-3-5-18(14-19)20-10-2-1-4-17(20)9-12-21(13-11-20)15-16-7-8-16;/h3,5-6,14,16-17,22H,1-2,4,7-13,15H2;1H
InChIKeyCZVUHRQHLVFAIR-UHFFFAOYSA-N
MW380.37 g/mol
LogP4.90
Rot. Bonds3

About 3-[3-(cyclopropylmethyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol;hydrobromide

3-[3-(cyclopropylmethyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol;hydrobromide (PubChem CID 173446342) has the molecular formula C20H30BrNO and a molecular weight of 380.37 g/mol. Its IUPAC name is 3-[3-(cyclopropylmethyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol;hydrobromide.

Molecular Properties

Compound Name3-[3-(cyclopropylmethyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol;hydrobromide
PubChem CID173446342
Molecular FormulaC20H30BrNO
Molecular Weight380.37 g/mol
Exact Mass379.15
IUPAC Name3-[3-(cyclopropylmethyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol;hydrobromide
SMILESBr.Oc1cccc(C23CCCCC2CCN(CC2CC2)CC3)c1
InChIInChI=1S/C20H29NO.BrH/c22-19-6-3-5-18(14-19)20-10-2-1-4-17(20)9-12-21(13-11-20)15-16-7-8-16;/h3,5-6,14,16-17,22H,1-2,4,7-13,15H2;1H
InChIKeyCZVUHRQHLVFAIR-UHFFFAOYSA-N
XLogP4.90
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 3966372
3-[(5aR,9aS)-3-hex-5-enyl-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol
CID 70606212
3-[(4aS,8aS)-2-propyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 14020593
3-[(4aS,8aR)-2-(3-methylbut-2-enyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 22807476
3-[2-(2-phenylethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenol
CID 13281987
3-[2-(cyclobutylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;phosphoric acid
CID 21330537
(4aR,8aR)-2-(cyclobutylmethyl)-4a-(3-hydroxyphenyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-ol
CID 22818575
3-[2-(2-phenylethyl)-3,4,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-4a-yl]phenol;hydrobromide
CID 173433934
3-[(3aR,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-3a-yl]phenol
CID 102234492
3-[2-(oxolan-3-ylmethyl)-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol
CID 21330576
3-[(5aR,8aS)-2-methyl-1,3,4,5,6,7,8,8a-octahydrocyclopenta[c]azepin-5a-yl]phenol;hydrochloride
CID 86736364
3-[1-(cyclopropylmethyl)-4-[(1R)-1-hydroxypropyl]piperidin-4-yl]phenol
CID 125493856

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclopropylmethyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol;hydrobromide?
The IUPAC name of 3-[3-(cyclopropylmethyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol;hydrobromide (CID 173446342) is 3-[3-(cyclopropylmethyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol;hydrobromide.
What is the SMILES notation for 3-[3-(cyclopropylmethyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol;hydrobromide?
The canonical SMILES for 3-[3-(cyclopropylmethyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol;hydrobromide is Br.Oc1cccc(C23CCCCC2CCN(CC2CC2)CC3)c1.
What is the InChIKey of 3-[3-(cyclopropylmethyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol;hydrobromide?
The InChIKey is CZVUHRQHLVFAIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO.BrH/c22-19-6-3-5-18(14-19)20-10-2-1-4-17(20)9-12-21(13-11-20)15-16-7-8-16;/h3,5-6,14,16-17,22H,1-2,4,7-13,15H2;1H.
What are the key properties of 3-[3-(cyclopropylmethyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol;hydrobromide?
3-[3-(cyclopropylmethyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol;hydrobromide has a molecular weight of 380.37 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclopropylmethyl)-2,4,5,6,7,8,9,9a-octahydro-1H-benzo[d]azepin-5a-yl]phenol;hydrobromide is sourced from PubChem (CID 173446342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).