2-[1-[[(1S)-1-(2-chlorophenyl)ethyl]amino]ethyl]-5-methylphenol

C17H20ClNO — CID 81377013

IUPAC2-[1-[[(1S)-1-(2-chlorophenyl)ethyl]amino]ethyl]-5-methylphenol
SMILESCc1ccc(C(C)N[C@@H](C)c2ccccc2Cl)c(O)c1
InChIInChI=1S/C17H20ClNO/c1-11-8-9-15(17(20)10-11)13(3)19-12(2)14-6-4-5-7-16(14)18/h4-10,12-13,19-20H,1-3H3/t12-,13?/m0/s1
InChIKeyZUKXANGZSWBPIZ-UEWDXFNNSA-N
MW289.81 g/mol
LogP4.77
Rot. Bonds4

About 2-[1-[[(1S)-1-(2-chlorophenyl)ethyl]amino]ethyl]-5-methylphenol

2-[1-[[(1S)-1-(2-chlorophenyl)ethyl]amino]ethyl]-5-methylphenol (PubChem CID 81377013) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is 2-[1-[[(1S)-1-(2-chlorophenyl)ethyl]amino]ethyl]-5-methylphenol.

Molecular Properties

Compound Name2-[1-[[(1S)-1-(2-chlorophenyl)ethyl]amino]ethyl]-5-methylphenol
PubChem CID81377013
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name2-[1-[[(1S)-1-(2-chlorophenyl)ethyl]amino]ethyl]-5-methylphenol
SMILESCc1ccc(C(C)N[C@@H](C)c2ccccc2Cl)c(O)c1
InChIInChI=1S/C17H20ClNO/c1-11-8-9-15(17(20)10-11)13(3)19-12(2)14-6-4-5-7-16(14)18/h4-10,12-13,19-20H,1-3H3/t12-,13?/m0/s1
InChIKeyZUKXANGZSWBPIZ-UEWDXFNNSA-N
XLogP4.77
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-[1-[1-(2-methoxyphenyl)ethylamino]ethyl]-5-methylphenol
CID 43202107
(1S)-1-(2-chlorophenyl)-N-[1-(2-methoxy-5-methylphenyl)ethyl]ethanamine
CID 81374122
(1R)-1-(2-chlorophenyl)-N-[1-(2,4,6-trimethylphenyl)ethyl]ethanamine
CID 81375595
2-[1-(3,3-dimethylbutan-2-ylamino)ethyl]-5-methylphenol
CID 104582413
2-[1-[[(1R)-1-(4-bromophenyl)ethyl]amino]ethyl]-5-methylphenol
CID 81354100
2-[1-(2-hydroxy-4-methylphenyl)ethylamino]-2-phenylacetic acid
CID 62110663
2-[1-[[(1S)-2-hydroxy-1-phenylethyl]amino]ethyl]-5-methylphenol
CID 104582502
2-[(S)-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-phenylmethyl]phenol
CID 122234675
2-[1-[(1-hydroxy-3-methylbutan-2-yl)amino]ethyl]-5-methylphenol
CID 79253947
2-[1-[(2-hydroxyphenyl)methylamino]ethyl]-5-methylphenol
CID 104582169
2-[1-[[(1R)-1-(2-chlorophenyl)ethyl]amino]propyl]phenol
CID 81377530
N-[(1S)-1-(2-chlorophenyl)ethyl]-1-(3-fluoro-4-methylphenyl)ethanamine
CID 81377556

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(1S)-1-(2-chlorophenyl)ethyl]amino]ethyl]-5-methylphenol?
The IUPAC name of 2-[1-[[(1S)-1-(2-chlorophenyl)ethyl]amino]ethyl]-5-methylphenol (CID 81377013) is 2-[1-[[(1S)-1-(2-chlorophenyl)ethyl]amino]ethyl]-5-methylphenol.
What is the SMILES notation for 2-[1-[[(1S)-1-(2-chlorophenyl)ethyl]amino]ethyl]-5-methylphenol?
The canonical SMILES for 2-[1-[[(1S)-1-(2-chlorophenyl)ethyl]amino]ethyl]-5-methylphenol is Cc1ccc(C(C)N[C@@H](C)c2ccccc2Cl)c(O)c1.
What is the InChIKey of 2-[1-[[(1S)-1-(2-chlorophenyl)ethyl]amino]ethyl]-5-methylphenol?
The InChIKey is ZUKXANGZSWBPIZ-UEWDXFNNSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-11-8-9-15(17(20)10-11)13(3)19-12(2)14-6-4-5-7-16(14)18/h4-10,12-13,19-20H,1-3H3/t12-,13?/m0/s1.
What are the key properties of 2-[1-[[(1S)-1-(2-chlorophenyl)ethyl]amino]ethyl]-5-methylphenol?
2-[1-[[(1S)-1-(2-chlorophenyl)ethyl]amino]ethyl]-5-methylphenol has a molecular weight of 289.81 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(1S)-1-(2-chlorophenyl)ethyl]amino]ethyl]-5-methylphenol is sourced from PubChem (CID 81377013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).