1-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-2-(furan-2-yl)propan-2-ol

C17H20ClNO3 — CID 111468776

IUPAC1-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-2-(furan-2-yl)propan-2-ol
SMILESC=CCOc1ccc(CNCC(C)(O)c2ccco2)cc1Cl
InChIInChI=1S/C17H20ClNO3/c1-3-8-21-15-7-6-13(10-14(15)18)11-19-12-17(2,20)16-5-4-9-22-16/h3-7,9-10,19-20H,1,8,11-12H2,2H3
InChIKeyROWVUGOJMDVYHV-UHFFFAOYSA-N
MW321.80 g/mol
LogP3.50
Rot. Bonds8

About 1-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-2-(furan-2-yl)propan-2-ol

1-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-2-(furan-2-yl)propan-2-ol (PubChem CID 111468776) has the molecular formula C17H20ClNO3 and a molecular weight of 321.80 g/mol. Its IUPAC name is 1-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-2-(furan-2-yl)propan-2-ol.

Molecular Properties

Compound Name1-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-2-(furan-2-yl)propan-2-ol
PubChem CID111468776
Molecular FormulaC17H20ClNO3
Molecular Weight321.80 g/mol
Exact Mass321.11
IUPAC Name1-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-2-(furan-2-yl)propan-2-ol
SMILESC=CCOc1ccc(CNCC(C)(O)c2ccco2)cc1Cl
InChIInChI=1S/C17H20ClNO3/c1-3-8-21-15-7-6-13(10-14(15)18)11-19-12-17(2,20)16-5-4-9-22-16/h3-7,9-10,19-20H,1,8,11-12H2,2H3
InChIKeyROWVUGOJMDVYHV-UHFFFAOYSA-N
XLogP3.50
TPSA54.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.80
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[[3-chloro-4-(difluoromethoxy)phenyl]methylamino]-2-(furan-2-yl)propan-2-ol
CID 111468690
2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]-2-ethylbutanoic acid
CID 122128997
2-(furan-2-yl)-1-[(4-methoxyphenyl)methylamino]propan-2-ol
CID 111468637
1-[(2,3-dichlorophenyl)methylamino]-2-(furan-2-yl)propan-2-ol
CID 111468634
2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]propan-1-ol
CID 111469460
2-(furan-2-yl)-1-[(4-piperidin-1-ylphenyl)methylamino]propan-2-ol
CID 111468727
1-[[4-(difluoromethoxy)-3,5-dimethylphenyl]methylamino]-2-(furan-2-yl)propan-2-ol
CID 111468736
N-[(3-chloro-4-prop-2-enoxyphenyl)methyl]-4-methoxyaniline
CID 126127925
N-[(3-chloro-4-ethoxyphenyl)methyl]prop-2-en-1-amine
CID 17157875
2-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]butan-1-ol
CID 110928600
2-[[(3-chloro-4-prop-2-enoxyphenyl)methylamino]methyl]cyclopentan-1-ol
CID 111469378
N-[[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]methyl]ethanamine
CID 63319634

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-2-(furan-2-yl)propan-2-ol?
The IUPAC name of 1-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-2-(furan-2-yl)propan-2-ol (CID 111468776) is 1-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-2-(furan-2-yl)propan-2-ol.
What is the SMILES notation for 1-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-2-(furan-2-yl)propan-2-ol?
The canonical SMILES for 1-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-2-(furan-2-yl)propan-2-ol is C=CCOc1ccc(CNCC(C)(O)c2ccco2)cc1Cl.
What is the InChIKey of 1-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-2-(furan-2-yl)propan-2-ol?
The InChIKey is ROWVUGOJMDVYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNO3/c1-3-8-21-15-7-6-13(10-14(15)18)11-19-12-17(2,20)16-5-4-9-22-16/h3-7,9-10,19-20H,1,8,11-12H2,2H3.
What are the key properties of 1-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-2-(furan-2-yl)propan-2-ol?
1-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-2-(furan-2-yl)propan-2-ol has a molecular weight of 321.80 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-prop-2-enoxyphenyl)methylamino]-2-(furan-2-yl)propan-2-ol is sourced from PubChem (CID 111468776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).