2-chloro-6-[(3-phenoxypropylamino)methyl]phenol

C16H18ClNO2 — CID 115904573

IUPAC2-chloro-6-[(3-phenoxypropylamino)methyl]phenol
SMILESOc1c(Cl)cccc1CNCCCOc1ccccc1
InChIInChI=1S/C16H18ClNO2/c17-15-9-4-6-13(16(15)19)12-18-10-5-11-20-14-7-2-1-3-8-14/h1-4,6-9,18-19H,5,10-12H2
InChIKeyBFNHDFODJYEPMT-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.60
Rot. Bonds7

About 2-chloro-6-[(3-phenoxypropylamino)methyl]phenol

2-chloro-6-[(3-phenoxypropylamino)methyl]phenol (PubChem CID 115904573) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 2-chloro-6-[(3-phenoxypropylamino)methyl]phenol.

Molecular Properties

Compound Name2-chloro-6-[(3-phenoxypropylamino)methyl]phenol
PubChem CID115904573
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name2-chloro-6-[(3-phenoxypropylamino)methyl]phenol
SMILESOc1c(Cl)cccc1CNCCCOc1ccccc1
InChIInChI=1S/C16H18ClNO2/c17-15-9-4-6-13(16(15)19)12-18-10-5-11-20-14-7-2-1-3-8-14/h1-4,6-9,18-19H,5,10-12H2
InChIKeyBFNHDFODJYEPMT-UHFFFAOYSA-N
XLogP3.60
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-2-[(3-phenoxypropylamino)methyl]phenol
CID 78959809
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
2-chloro-6-[(3-cyclopentylpropylamino)methyl]phenol
CID 114136728
4-methyl-2-[(3-phenoxypropylamino)methyl]phenol
CID 63325396
3-phenoxy-N-(3-phenoxypropyl)propan-1-amine;hydrochloride
CID 18793133
2-[3-[(2-chlorophenyl)methylamino]propoxy]ethanol
CID 103992721
2-chloro-6-[(2-cyclopentyloxyethylamino)methyl]phenol
CID 112554358
4-methoxy-2-[(3-phenoxypropylamino)methyl]phenol
CID 62379116
N-[(2-bromophenyl)methyl]-2-phenoxyethanamine
CID 60657804
3-phenoxy-N-[(2,4,5-trifluorophenyl)methyl]propan-1-amine
CID 103792435
N,N'-bis[(2-chlorophenyl)methyl]hexane-1,6-diamine
CID 16340
2-chloro-6-[[2-[2-methoxyethyl(methyl)amino]ethylamino]methyl]phenol
CID 112554421

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(3-phenoxypropylamino)methyl]phenol?
The IUPAC name of 2-chloro-6-[(3-phenoxypropylamino)methyl]phenol (CID 115904573) is 2-chloro-6-[(3-phenoxypropylamino)methyl]phenol.
What is the SMILES notation for 2-chloro-6-[(3-phenoxypropylamino)methyl]phenol?
The canonical SMILES for 2-chloro-6-[(3-phenoxypropylamino)methyl]phenol is Oc1c(Cl)cccc1CNCCCOc1ccccc1.
What is the InChIKey of 2-chloro-6-[(3-phenoxypropylamino)methyl]phenol?
The InChIKey is BFNHDFODJYEPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c17-15-9-4-6-13(16(15)19)12-18-10-5-11-20-14-7-2-1-3-8-14/h1-4,6-9,18-19H,5,10-12H2.
What are the key properties of 2-chloro-6-[(3-phenoxypropylamino)methyl]phenol?
2-chloro-6-[(3-phenoxypropylamino)methyl]phenol has a molecular weight of 291.78 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(3-phenoxypropylamino)methyl]phenol is sourced from PubChem (CID 115904573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).