2-chloro-6-[[[cyclopropyl(phenyl)methyl]amino]methyl]phenol

C17H18ClNO — CID 115904610

IUPAC2-chloro-6-[[[cyclopropyl(phenyl)methyl]amino]methyl]phenol
SMILESOc1c(Cl)cccc1CNC(c1ccccc1)C1CC1
InChIInChI=1S/C17H18ClNO/c18-15-8-4-7-14(17(15)20)11-19-16(13-9-10-13)12-5-2-1-3-6-12/h1-8,13,16,19-20H,9-11H2
InChIKeyDEMILVZSRUFKBX-UHFFFAOYSA-N
MW287.79 g/mol
LogP4.29
Rot. Bonds5

About 2-chloro-6-[[[cyclopropyl(phenyl)methyl]amino]methyl]phenol

2-chloro-6-[[[cyclopropyl(phenyl)methyl]amino]methyl]phenol (PubChem CID 115904610) has the molecular formula C17H18ClNO and a molecular weight of 287.79 g/mol. Its IUPAC name is 2-chloro-6-[[[cyclopropyl(phenyl)methyl]amino]methyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[[[cyclopropyl(phenyl)methyl]amino]methyl]phenol
PubChem CID115904610
Molecular FormulaC17H18ClNO
Molecular Weight287.79 g/mol
Exact Mass287.11
IUPAC Name2-chloro-6-[[[cyclopropyl(phenyl)methyl]amino]methyl]phenol
SMILESOc1c(Cl)cccc1CNC(c1ccccc1)C1CC1
InChIInChI=1S/C17H18ClNO/c18-15-8-4-7-14(17(15)20)11-19-16(13-9-10-13)12-5-2-1-3-6-12/h1-8,13,16,19-20H,9-11H2
InChIKeyDEMILVZSRUFKBX-UHFFFAOYSA-N
XLogP4.29
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.79
LogP ≤ 54.29
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

N-[(2-chloro-6-methoxyphenyl)methyl]-1-cyclopropyl-1-phenylmethanamine
CID 104815845
2-chloro-6-[[[(1S)-1-(2-chlorophenyl)ethyl]amino]methyl]phenol
CID 103924012
2-chloro-6-[[(1-hydroxy-3-phenylpropan-2-yl)amino]methyl]phenol
CID 115907196
N-(3-chloro-2-methylphenyl)-2-[[cyclopropyl(phenyl)methyl]amino]acetamide
CID 112806311
1-cyclopropyl-1-(4-methylphenyl)-N-[(2-methylphenyl)methyl]methanamine
CID 60714029
2-chloro-6-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenol
CID 103940649
1-cyclopropyl-N-[(5-fluoro-2-methylphenyl)methyl]-1-phenylmethanamine
CID 103943652
N-[(5-bromo-2-fluorophenyl)methyl]-1-cyclopropyl-1-phenylmethanamine
CID 43233418
1-cyclopropyl-2-[[cyclopropyl(phenyl)methyl]amino]ethanol
CID 63298552
1-[(3-chloro-2-hydroxyphenyl)methyl]-3-[(S)-cyclobutyl(cyclopropyl)methyl]urea
CID 164642129
N-[2-[[cyclopropyl(phenyl)methyl]amino]ethyl]-2-methylpropanamide
CID 61313757
2-chloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol
CID 115904752

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[[[cyclopropyl(phenyl)methyl]amino]methyl]phenol?
The IUPAC name of 2-chloro-6-[[[cyclopropyl(phenyl)methyl]amino]methyl]phenol (CID 115904610) is 2-chloro-6-[[[cyclopropyl(phenyl)methyl]amino]methyl]phenol.
What is the SMILES notation for 2-chloro-6-[[[cyclopropyl(phenyl)methyl]amino]methyl]phenol?
The canonical SMILES for 2-chloro-6-[[[cyclopropyl(phenyl)methyl]amino]methyl]phenol is Oc1c(Cl)cccc1CNC(c1ccccc1)C1CC1.
What is the InChIKey of 2-chloro-6-[[[cyclopropyl(phenyl)methyl]amino]methyl]phenol?
The InChIKey is DEMILVZSRUFKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO/c18-15-8-4-7-14(17(15)20)11-19-16(13-9-10-13)12-5-2-1-3-6-12/h1-8,13,16,19-20H,9-11H2.
What are the key properties of 2-chloro-6-[[[cyclopropyl(phenyl)methyl]amino]methyl]phenol?
2-chloro-6-[[[cyclopropyl(phenyl)methyl]amino]methyl]phenol has a molecular weight of 287.79 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[[[cyclopropyl(phenyl)methyl]amino]methyl]phenol is sourced from PubChem (CID 115904610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).