4-chloro-2-[[(2R)-2-(dimethylamino)-3-phenylpropyl]iminomethyl]phenol

C18H21ClN2O — CID 135758067

IUPAC4-chloro-2-[[(2R)-2-(dimethylamino)-3-phenylpropyl]iminomethyl]phenol
SMILESCN(C)[C@@H](C/N=C/c1cc(Cl)ccc1O)Cc1ccccc1
InChIInChI=1S/C18H21ClN2O/c1-21(2)17(10-14-6-4-3-5-7-14)13-20-12-15-11-16(19)8-9-18(15)22/h3-9,11-12,17,22H,10,13H2,1-2H3/b20-12+/t17-/m1/s1
InChIKeyHDXIWDCYJGCYTR-XNHPLOEXSA-N
MW316.83 g/mol
LogP3.64
Rot. Bonds6

About 4-chloro-2-[[(2R)-2-(dimethylamino)-3-phenylpropyl]iminomethyl]phenol

4-chloro-2-[[(2R)-2-(dimethylamino)-3-phenylpropyl]iminomethyl]phenol (PubChem CID 135758067) has the molecular formula C18H21ClN2O and a molecular weight of 316.83 g/mol. Its IUPAC name is 4-chloro-2-[[(2R)-2-(dimethylamino)-3-phenylpropyl]iminomethyl]phenol.

Molecular Properties

Compound Name4-chloro-2-[[(2R)-2-(dimethylamino)-3-phenylpropyl]iminomethyl]phenol
PubChem CID135758067
Molecular FormulaC18H21ClN2O
Molecular Weight316.83 g/mol
Exact Mass316.13
IUPAC Name4-chloro-2-[[(2R)-2-(dimethylamino)-3-phenylpropyl]iminomethyl]phenol
SMILESCN(C)[C@@H](C/N=C/c1cc(Cl)ccc1O)Cc1ccccc1
InChIInChI=1S/C18H21ClN2O/c1-21(2)17(10-14-6-4-3-5-7-14)13-20-12-15-11-16(19)8-9-18(15)22/h3-9,11-12,17,22H,10,13H2,1-2H3/b20-12+/t17-/m1/s1
InChIKeyHDXIWDCYJGCYTR-XNHPLOEXSA-N
XLogP3.64
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.83
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]iminomethyl]phenol
CID 145079806
4-chloro-2-[[2-hydroxy-2-(2-methylphenyl)ethyl]iminomethyl]phenol
CID 136703874
4-chloro-2-[[(2R)-2-phenyl-2-pyrrolidin-1-ium-1-ylethyl]iminomethyl]phenol
CID 135758278
[(1R)-2-[(5-chloro-2-hydroxyphenyl)methylideneamino]-1-thiophen-2-ylethyl]-dimethylazanium
CID 135597908
4-chloro-2-[4-[(5-chloro-2-hydroxyphenyl)methylideneamino]butyliminomethyl]phenol
CID 136909314
[(2S)-1-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-3-phenylpropan-2-yl]-dimethylazanium
CID 135758068
2-[(E)-[[4-(benzylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-chlorophenol
CID 135531648
2-[(3-chlorophenyl)methyliminomethyl]phenol
CID 135629536
(2R)-N,N-dimethyl-1-phenylpent-4-en-2-amine
CID 129395248
2-[(1-benzylpiperidin-4-yl)iminomethyl]-4-chlorophenol
CID 135595403
(2S)-2-[(5-chloro-2-hydroxyphenyl)methylideneamino]propanoic acid
CID 136916103
2-[(3-chlorophenyl)methyliminomethyl]-4-methoxyphenol
CID 135595429

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(2R)-2-(dimethylamino)-3-phenylpropyl]iminomethyl]phenol?
The IUPAC name of 4-chloro-2-[[(2R)-2-(dimethylamino)-3-phenylpropyl]iminomethyl]phenol (CID 135758067) is 4-chloro-2-[[(2R)-2-(dimethylamino)-3-phenylpropyl]iminomethyl]phenol.
What is the SMILES notation for 4-chloro-2-[[(2R)-2-(dimethylamino)-3-phenylpropyl]iminomethyl]phenol?
The canonical SMILES for 4-chloro-2-[[(2R)-2-(dimethylamino)-3-phenylpropyl]iminomethyl]phenol is CN(C)[C@@H](C/N=C/c1cc(Cl)ccc1O)Cc1ccccc1.
What is the InChIKey of 4-chloro-2-[[(2R)-2-(dimethylamino)-3-phenylpropyl]iminomethyl]phenol?
The InChIKey is HDXIWDCYJGCYTR-XNHPLOEXSA-N. The full InChI is InChI=1S/C18H21ClN2O/c1-21(2)17(10-14-6-4-3-5-7-14)13-20-12-15-11-16(19)8-9-18(15)22/h3-9,11-12,17,22H,10,13H2,1-2H3/b20-12+/t17-/m1/s1.
What are the key properties of 4-chloro-2-[[(2R)-2-(dimethylamino)-3-phenylpropyl]iminomethyl]phenol?
4-chloro-2-[[(2R)-2-(dimethylamino)-3-phenylpropyl]iminomethyl]phenol has a molecular weight of 316.83 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(2R)-2-(dimethylamino)-3-phenylpropyl]iminomethyl]phenol is sourced from PubChem (CID 135758067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).