(2S)-1-amino-3-phenoxy-1-(3-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-2-ol;hydrochloride

C27H32ClNO3 — CID 70180730

IUPAC(2S)-1-amino-3-phenoxy-1-(3-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-2-ol;hydrochloride
SMILESCl.NC(C1CCCc2ccc(OCc3ccccc3)cc2C1)[C@H](O)COc1ccccc1
InChIInChI=1S/C27H31NO3.ClH/c28-27(26(29)19-31-24-12-5-2-6-13-24)22-11-7-10-21-14-15-25(17-23(21)16-22)30-18-20-8-3-1-4-9-20;/h1-6,8-9,12-15,17,22,26-27,29H,7,10-11,16,18-19,28H2;1H/t22?,26-,27?;/m1./s1
InChIKeyGSOHHMLCUGHJLE-ZGDBYABZSA-N
MW454.01 g/mol
LogP4.95
Rot. Bonds8

About (2S)-1-amino-3-phenoxy-1-(3-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-2-ol;hydrochloride

(2S)-1-amino-3-phenoxy-1-(3-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-2-ol;hydrochloride (PubChem CID 70180730) has the molecular formula C27H32ClNO3 and a molecular weight of 454.01 g/mol. Its IUPAC name is (2S)-1-amino-3-phenoxy-1-(3-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name(2S)-1-amino-3-phenoxy-1-(3-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-2-ol;hydrochloride
PubChem CID70180730
Molecular FormulaC27H32ClNO3
Molecular Weight454.01 g/mol
Exact Mass453.21
IUPAC Name(2S)-1-amino-3-phenoxy-1-(3-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-2-ol;hydrochloride
SMILESCl.NC(C1CCCc2ccc(OCc3ccccc3)cc2C1)[C@H](O)COc1ccccc1
InChIInChI=1S/C27H31NO3.ClH/c28-27(26(29)19-31-24-12-5-2-6-13-24)22-11-7-10-21-14-15-25(17-23(21)16-22)30-18-20-8-3-1-4-9-20;/h1-6,8-9,12-15,17,22,26-27,29H,7,10-11,16,18-19,28H2;1H/t22?,26-,27?;/m1./s1
InChIKeyGSOHHMLCUGHJLE-ZGDBYABZSA-N
XLogP4.95
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.01
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-amino-3-phenoxy-1-(3-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-2-ol;hydrochloride?
The IUPAC name of (2S)-1-amino-3-phenoxy-1-(3-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-2-ol;hydrochloride (CID 70180730) is (2S)-1-amino-3-phenoxy-1-(3-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-2-ol;hydrochloride.
What is the SMILES notation for (2S)-1-amino-3-phenoxy-1-(3-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-2-ol;hydrochloride?
The canonical SMILES for (2S)-1-amino-3-phenoxy-1-(3-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-2-ol;hydrochloride is Cl.NC(C1CCCc2ccc(OCc3ccccc3)cc2C1)[C@H](O)COc1ccccc1.
What is the InChIKey of (2S)-1-amino-3-phenoxy-1-(3-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-2-ol;hydrochloride?
The InChIKey is GSOHHMLCUGHJLE-ZGDBYABZSA-N. The full InChI is InChI=1S/C27H31NO3.ClH/c28-27(26(29)19-31-24-12-5-2-6-13-24)22-11-7-10-21-14-15-25(17-23(21)16-22)30-18-20-8-3-1-4-9-20;/h1-6,8-9,12-15,17,22,26-27,29H,7,10-11,16,18-19,28H2;1H/t22?,26-,27?;/m1./s1.
What are the key properties of (2S)-1-amino-3-phenoxy-1-(3-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-2-ol;hydrochloride?
(2S)-1-amino-3-phenoxy-1-(3-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-2-ol;hydrochloride has a molecular weight of 454.01 g/mol, XLogP of 4.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-amino-3-phenoxy-1-(3-phenylmethoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-6-yl)propan-2-ol;hydrochloride is sourced from PubChem (CID 70180730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).