[2-chloro-4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methanol

C17H20ClNO — CID 155808122

IUPAC[2-chloro-4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methanol
SMILESCCN(Cc1cccc(C)c1)c1ccc(CO)c(Cl)c1
InChIInChI=1S/C17H20ClNO/c1-3-19(11-14-6-4-5-13(2)9-14)16-8-7-15(12-20)17(18)10-16/h4-10,20H,3,11-12H2,1-2H3
InChIKeyKOYRYVNTHFMPFW-UHFFFAOYSA-N
MW289.81 g/mol
LogP4.17
Rot. Bonds5

About [2-chloro-4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methanol

[2-chloro-4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methanol (PubChem CID 155808122) has the molecular formula C17H20ClNO and a molecular weight of 289.81 g/mol. Its IUPAC name is [2-chloro-4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methanol.

Molecular Properties

Compound Name[2-chloro-4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methanol
PubChem CID155808122
Molecular FormulaC17H20ClNO
Molecular Weight289.81 g/mol
Exact Mass289.12
IUPAC Name[2-chloro-4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methanol
SMILESCCN(Cc1cccc(C)c1)c1ccc(CO)c(Cl)c1
InChIInChI=1S/C17H20ClNO/c1-3-19(11-14-6-4-5-13(2)9-14)16-8-7-15(12-20)17(18)10-16/h4-10,20H,3,11-12H2,1-2H3
InChIKeyKOYRYVNTHFMPFW-UHFFFAOYSA-N
XLogP4.17
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methanol?
The IUPAC name of [2-chloro-4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methanol (CID 155808122) is [2-chloro-4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methanol.
What is the SMILES notation for [2-chloro-4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methanol?
The canonical SMILES for [2-chloro-4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methanol is CCN(Cc1cccc(C)c1)c1ccc(CO)c(Cl)c1.
What is the InChIKey of [2-chloro-4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methanol?
The InChIKey is KOYRYVNTHFMPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO/c1-3-19(11-14-6-4-5-13(2)9-14)16-8-7-15(12-20)17(18)10-16/h4-10,20H,3,11-12H2,1-2H3.
What are the key properties of [2-chloro-4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methanol?
[2-chloro-4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methanol has a molecular weight of 289.81 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[ethyl-[(3-methylphenyl)methyl]amino]phenyl]methanol is sourced from PubChem (CID 155808122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).