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

C16H18ClNO2 — CID 78959809

IUPAC3-chloro-2-[(3-phenoxypropylamino)methyl]phenol
SMILESOc1cccc(Cl)c1CNCCCOc1ccccc1
InChIInChI=1S/C16H18ClNO2/c17-15-8-4-9-16(19)14(15)12-18-10-5-11-20-13-6-2-1-3-7-13/h1-4,6-9,18-19H,5,10-12H2
InChIKeyWBGYLLOXUHOGSH-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.60
Rot. Bonds7

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

3-chloro-2-[(3-phenoxypropylamino)methyl]phenol (PubChem CID 78959809) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is 3-chloro-2-[(3-phenoxypropylamino)methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[(3-phenoxypropylamino)methyl]phenol
PubChem CID78959809
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name3-chloro-2-[(3-phenoxypropylamino)methyl]phenol
SMILESOc1cccc(Cl)c1CNCCCOc1ccccc1
InChIInChI=1S/C16H18ClNO2/c17-15-8-4-9-16(19)14(15)12-18-10-5-11-20-13-6-2-1-3-7-13/h1-4,6-9,18-19H,5,10-12H2
InChIKeyWBGYLLOXUHOGSH-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

2-chloro-6-[(3-phenoxypropylamino)methyl]phenol
CID 115904573
3-chloro-2-[[3-(2-methoxyethoxy)propylamino]methyl]phenol
CID 78959669
2-phenoxy-N-[(2,3,6-trichlorophenyl)methyl]ethanamine
CID 78943892
3-chloro-2-[[3-(furan-2-ylmethoxy)propylamino]methyl]phenol
CID 78959610
N-benzyl-3-phenoxypropan-1-amine
CID 13291924
3-chloro-2-[(5-methylhexylamino)methyl]phenol
CID 79002895
3-phenoxy-N-(3-phenoxypropyl)propan-1-amine;hydrochloride
CID 18793133
3-chloro-2-[[2-(2-methylprop-2-enoxy)ethylamino]methyl]phenol
CID 115699232
N-[3-[(2-chloro-6-hydroxyphenyl)methylamino]propyl]methanesulfonamide
CID 113235534
3-chloro-2-[(3,3-dimethylbutylamino)methyl]phenol
CID 115625573
N-[(2,6-dichlorophenyl)methyl]-3-propoxypropan-1-amine
CID 82940867
4-methyl-2-[(3-phenoxypropylamino)methyl]phenol
CID 63325396

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(3-phenoxypropylamino)methyl]phenol?
The IUPAC name of 3-chloro-2-[(3-phenoxypropylamino)methyl]phenol (CID 78959809) is 3-chloro-2-[(3-phenoxypropylamino)methyl]phenol.
What is the SMILES notation for 3-chloro-2-[(3-phenoxypropylamino)methyl]phenol?
The canonical SMILES for 3-chloro-2-[(3-phenoxypropylamino)methyl]phenol is Oc1cccc(Cl)c1CNCCCOc1ccccc1.
What is the InChIKey of 3-chloro-2-[(3-phenoxypropylamino)methyl]phenol?
The InChIKey is WBGYLLOXUHOGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c17-15-8-4-9-16(19)14(15)12-18-10-5-11-20-13-6-2-1-3-7-13/h1-4,6-9,18-19H,5,10-12H2.
What are the key properties of 3-chloro-2-[(3-phenoxypropylamino)methyl]phenol?
3-chloro-2-[(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 3-chloro-2-[(3-phenoxypropylamino)methyl]phenol is sourced from PubChem (CID 78959809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).