(6S)-6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol

C18H21NO — CID 54398610

IUPAC(6S)-6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
SMILESOc1ccc2c(c1)C[C@@H](NCc1ccccc1)CCC2
InChIInChI=1S/C18H21NO/c20-18-10-9-15-7-4-8-17(11-16(15)12-18)19-13-14-5-2-1-3-6-14/h1-3,5-6,9-10,12,17,19-20H,4,7-8,11,13H2/t17-/m0/s1
InChIKeyVLUFOFDGSLZODF-KRWDZBQOSA-N
MW267.37 g/mol
LogP3.43
Rot. Bonds3

About (6S)-6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol

(6S)-6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol (PubChem CID 54398610) has the molecular formula C18H21NO and a molecular weight of 267.37 g/mol. Its IUPAC name is (6S)-6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol.

Molecular Properties

Compound Name(6S)-6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
PubChem CID54398610
Molecular FormulaC18H21NO
Molecular Weight267.37 g/mol
Exact Mass267.16
IUPAC Name(6S)-6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
SMILESOc1ccc2c(c1)C[C@@H](NCc1ccccc1)CCC2
InChIInChI=1S/C18H21NO/c20-18-10-9-15-7-4-8-17(11-16(15)12-18)19-13-14-5-2-1-3-6-14/h1-3,5-6,9-10,12,17,19-20H,4,7-8,11,13H2/t17-/m0/s1
InChIKeyVLUFOFDGSLZODF-KRWDZBQOSA-N
XLogP3.43
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]oxy]acetic acid
CID 18007434
N-benzyl-3-nitro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
CID 18007288
N-benzyl-3-hexoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
CID 18007334
(7S)-7-[[(2R)-2-hydroxy-2-phenylethyl]amino]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 10085243
N-benzyl-7-nitro-1,2,3,4-tetrahydronaphthalen-2-amine
CID 15871447
benzene;N-benzylcyclohexanamine
CID 142622843
3-[(cyclobutylamino)methyl]phenol
CID 62416890
N-(3-phenylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-amine
CID 15061903
5-[(4-hydroxyphenyl)methylamino]-5,6,7,8-tetrahydronaphthalen-2-ol
CID 114331480
4-[(cyclopentylamino)methyl]phenol
CID 3873791
2-(cyclobutylamino)-2,3-dihydro-1H-inden-5-ol
CID 105455650
3-[(1,2,3,4-tetrahydronaphthalen-2-ylamino)methyl]benzoic acid
CID 103248031

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
The IUPAC name of (6S)-6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol (CID 54398610) is (6S)-6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol.
What is the SMILES notation for (6S)-6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
The canonical SMILES for (6S)-6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol is Oc1ccc2c(c1)C[C@@H](NCc1ccccc1)CCC2.
What is the InChIKey of (6S)-6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
The InChIKey is VLUFOFDGSLZODF-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21NO/c20-18-10-9-15-7-4-8-17(11-16(15)12-18)19-13-14-5-2-1-3-6-14/h1-3,5-6,9-10,12,17,19-20H,4,7-8,11,13H2/t17-/m0/s1.
What are the key properties of (6S)-6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol?
(6S)-6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol has a molecular weight of 267.37 g/mol, XLogP of 3.43, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(benzylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol is sourced from PubChem (CID 54398610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).