1-[4-[(2-chlorophenyl)methylamino]phenoxy]-3-(dimethylamino)propan-2-ol

C18H23ClN2O2 — CID 111336516

IUPAC1-[4-[(2-chlorophenyl)methylamino]phenoxy]-3-(dimethylamino)propan-2-ol
SMILESCN(C)CC(O)COc1ccc(NCc2ccccc2Cl)cc1
InChIInChI=1S/C18H23ClN2O2/c1-21(2)12-16(22)13-23-17-9-7-15(8-10-17)20-11-14-5-3-4-6-18(14)19/h3-10,16,20,22H,11-13H2,1-2H3
InChIKeyPMFOULNGXLFPEJ-UHFFFAOYSA-N
MW334.85 g/mol
LogP3.25
Rot. Bonds8

About 1-[4-[(2-chlorophenyl)methylamino]phenoxy]-3-(dimethylamino)propan-2-ol

1-[4-[(2-chlorophenyl)methylamino]phenoxy]-3-(dimethylamino)propan-2-ol (PubChem CID 111336516) has the molecular formula C18H23ClN2O2 and a molecular weight of 334.85 g/mol. Its IUPAC name is 1-[4-[(2-chlorophenyl)methylamino]phenoxy]-3-(dimethylamino)propan-2-ol.

Molecular Properties

Compound Name1-[4-[(2-chlorophenyl)methylamino]phenoxy]-3-(dimethylamino)propan-2-ol
PubChem CID111336516
Molecular FormulaC18H23ClN2O2
Molecular Weight334.85 g/mol
Exact Mass334.14
IUPAC Name1-[4-[(2-chlorophenyl)methylamino]phenoxy]-3-(dimethylamino)propan-2-ol
SMILESCN(C)CC(O)COc1ccc(NCc2ccccc2Cl)cc1
InChIInChI=1S/C18H23ClN2O2/c1-21(2)12-16(22)13-23-17-9-7-15(8-10-17)20-11-14-5-3-4-6-18(14)19/h3-10,16,20,22H,11-13H2,1-2H3
InChIKeyPMFOULNGXLFPEJ-UHFFFAOYSA-N
XLogP3.25
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(4-chlorophenyl)methylamino]phenoxy]-3-(dimethylamino)propan-2-ol
CID 111336503
4-butoxy-N-[(2-chlorophenyl)methyl]aniline
CID 54798799
1-(dimethylamino)-3-[4-[(4-ethylphenyl)methylamino]phenoxy]propan-2-ol
CID 111336525
1-(4-chlorophenoxy)-3-[(2-chlorophenyl)methylamino]propan-2-ol
CID 60635463
1-(dimethylamino)-3-[4-[(3-methylphenyl)methylamino]phenoxy]propan-2-ol
CID 111336489
N-[(2-chlorophenyl)methyl]-4-(2-methoxyethoxy)aniline
CID 43734126
1-benzyl-3-[4-[(2S)-3-(dimethylamino)-2-hydroxypropoxy]phenyl]urea
CID 94813696
(2S)-1-(2-chlorophenoxy)-3-(dimethylamino)propan-2-ol
CID 40540867
1-(dimethylamino)-3-[4-(pyrimidin-2-ylamino)phenoxy]propan-2-ol
CID 158905883
1-[2-[4-(2-chlorophenyl)butyl]phenoxy]-3-(dimethylamino)propan-2-ol;hydrochloride
CID 19424022
N-[(2-chlorophenyl)methyl]-N'-(4-propoxyphenyl)ethane-1,2-diamine
CID 54808219
N-[(2-chlorophenyl)methyl]-4-(2-phenylethoxy)aniline
CID 54800221

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chlorophenyl)methylamino]phenoxy]-3-(dimethylamino)propan-2-ol?
The IUPAC name of 1-[4-[(2-chlorophenyl)methylamino]phenoxy]-3-(dimethylamino)propan-2-ol (CID 111336516) is 1-[4-[(2-chlorophenyl)methylamino]phenoxy]-3-(dimethylamino)propan-2-ol.
What is the SMILES notation for 1-[4-[(2-chlorophenyl)methylamino]phenoxy]-3-(dimethylamino)propan-2-ol?
The canonical SMILES for 1-[4-[(2-chlorophenyl)methylamino]phenoxy]-3-(dimethylamino)propan-2-ol is CN(C)CC(O)COc1ccc(NCc2ccccc2Cl)cc1.
What is the InChIKey of 1-[4-[(2-chlorophenyl)methylamino]phenoxy]-3-(dimethylamino)propan-2-ol?
The InChIKey is PMFOULNGXLFPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23ClN2O2/c1-21(2)12-16(22)13-23-17-9-7-15(8-10-17)20-11-14-5-3-4-6-18(14)19/h3-10,16,20,22H,11-13H2,1-2H3.
What are the key properties of 1-[4-[(2-chlorophenyl)methylamino]phenoxy]-3-(dimethylamino)propan-2-ol?
1-[4-[(2-chlorophenyl)methylamino]phenoxy]-3-(dimethylamino)propan-2-ol has a molecular weight of 334.85 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chlorophenyl)methylamino]phenoxy]-3-(dimethylamino)propan-2-ol is sourced from PubChem (CID 111336516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).