2-chloro-3-[[cyclopropylmethyl-[(3-hydroxyphenyl)methyl]amino]methyl]phenol

C18H20ClNO2 — CID 154859260

IUPAC2-chloro-3-[[cyclopropylmethyl-[(3-hydroxyphenyl)methyl]amino]methyl]phenol
SMILESOc1cccc(CN(Cc2cccc(O)c2Cl)CC2CC2)c1
InChIInChI=1S/C18H20ClNO2/c19-18-15(4-2-6-17(18)22)12-20(10-13-7-8-13)11-14-3-1-5-16(21)9-14/h1-6,9,13,21-22H,7-8,10-12H2
InChIKeyIBHHRDLSGYPSCU-UHFFFAOYSA-N
MW317.82 g/mol
LogP4.16
Rot. Bonds6

About 2-chloro-3-[[cyclopropylmethyl-[(3-hydroxyphenyl)methyl]amino]methyl]phenol

2-chloro-3-[[cyclopropylmethyl-[(3-hydroxyphenyl)methyl]amino]methyl]phenol (PubChem CID 154859260) has the molecular formula C18H20ClNO2 and a molecular weight of 317.82 g/mol. Its IUPAC name is 2-chloro-3-[[cyclopropylmethyl-[(3-hydroxyphenyl)methyl]amino]methyl]phenol.

Molecular Properties

Compound Name2-chloro-3-[[cyclopropylmethyl-[(3-hydroxyphenyl)methyl]amino]methyl]phenol
PubChem CID154859260
Molecular FormulaC18H20ClNO2
Molecular Weight317.82 g/mol
Exact Mass317.12
IUPAC Name2-chloro-3-[[cyclopropylmethyl-[(3-hydroxyphenyl)methyl]amino]methyl]phenol
SMILESOc1cccc(CN(Cc2cccc(O)c2Cl)CC2CC2)c1
InChIInChI=1S/C18H20ClNO2/c19-18-15(4-2-6-17(18)22)12-20(10-13-7-8-13)11-14-3-1-5-16(21)9-14/h1-6,9,13,21-22H,7-8,10-12H2
InChIKeyIBHHRDLSGYPSCU-UHFFFAOYSA-N
XLogP4.16
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[[cyclopropylmethyl-[(3-hydroxyphenyl)methyl]amino]methyl]phenol?
The IUPAC name of 2-chloro-3-[[cyclopropylmethyl-[(3-hydroxyphenyl)methyl]amino]methyl]phenol (CID 154859260) is 2-chloro-3-[[cyclopropylmethyl-[(3-hydroxyphenyl)methyl]amino]methyl]phenol.
What is the SMILES notation for 2-chloro-3-[[cyclopropylmethyl-[(3-hydroxyphenyl)methyl]amino]methyl]phenol?
The canonical SMILES for 2-chloro-3-[[cyclopropylmethyl-[(3-hydroxyphenyl)methyl]amino]methyl]phenol is Oc1cccc(CN(Cc2cccc(O)c2Cl)CC2CC2)c1.
What is the InChIKey of 2-chloro-3-[[cyclopropylmethyl-[(3-hydroxyphenyl)methyl]amino]methyl]phenol?
The InChIKey is IBHHRDLSGYPSCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2/c19-18-15(4-2-6-17(18)22)12-20(10-13-7-8-13)11-14-3-1-5-16(21)9-14/h1-6,9,13,21-22H,7-8,10-12H2.
What are the key properties of 2-chloro-3-[[cyclopropylmethyl-[(3-hydroxyphenyl)methyl]amino]methyl]phenol?
2-chloro-3-[[cyclopropylmethyl-[(3-hydroxyphenyl)methyl]amino]methyl]phenol has a molecular weight of 317.82 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[[cyclopropylmethyl-[(3-hydroxyphenyl)methyl]amino]methyl]phenol is sourced from PubChem (CID 154859260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).