1-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-2-phenylpropan-2-ol

C18H22ClNO3 — CID 111121700

IUPAC1-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-2-phenylpropan-2-ol
SMILESCOc1cc(CNCC(C)(O)c2ccccc2)cc(Cl)c1OC
InChIInChI=1S/C18H22ClNO3/c1-18(21,14-7-5-4-6-8-14)12-20-11-13-9-15(19)17(23-3)16(10-13)22-2/h4-10,20-21H,11-12H2,1-3H3
InChIKeyNXSMGUDDEYMPIJ-UHFFFAOYSA-N
MW335.83 g/mol
LogP3.35
Rot. Bonds7

About 1-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-2-phenylpropan-2-ol

1-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-2-phenylpropan-2-ol (PubChem CID 111121700) has the molecular formula C18H22ClNO3 and a molecular weight of 335.83 g/mol. Its IUPAC name is 1-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-2-phenylpropan-2-ol.

Molecular Properties

Compound Name1-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-2-phenylpropan-2-ol
PubChem CID111121700
Molecular FormulaC18H22ClNO3
Molecular Weight335.83 g/mol
Exact Mass335.13
IUPAC Name1-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-2-phenylpropan-2-ol
SMILESCOc1cc(CNCC(C)(O)c2ccccc2)cc(Cl)c1OC
InChIInChI=1S/C18H22ClNO3/c1-18(21,14-7-5-4-6-8-14)12-20-11-13-9-15(19)17(23-3)16(10-13)22-2/h4-10,20-21H,11-12H2,1-3H3
InChIKeyNXSMGUDDEYMPIJ-UHFFFAOYSA-N
XLogP3.35
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.83
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-chloro-5-ethoxy-4-methoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 119128569
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(2-methoxyphenyl)ethanamine;hydrochloride
CID 17207350
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-methylbut-2-en-1-amine
CID 103527776
[1-[[(3-chloro-4,5-dimethoxyphenyl)methylamino]methyl]cyclopropyl]methanol
CID 79478438
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211280
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-3-pyridin-2-yloxypropan-1-amine
CID 66526310
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2,2-dimethoxyethanamine
CID 60657416
[4-[(3-chloro-4,5-dimethoxyphenyl)methylamino]phenyl]methanol
CID 115777895
N-[(3-chloro-4,5-dimethoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 4717465
2-chloro-N-[(3-chloro-4,5-dimethoxyphenyl)methyl]pyridin-3-amine
CID 43782434
2-[4-[(benzylamino)methyl]-2-chloro-6-methoxyphenoxy]acetamide
CID 4721633
2-[(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylamino]ethanol;hydrochloride
CID 2958913

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-2-phenylpropan-2-ol?
The IUPAC name of 1-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-2-phenylpropan-2-ol (CID 111121700) is 1-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-2-phenylpropan-2-ol.
What is the SMILES notation for 1-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-2-phenylpropan-2-ol?
The canonical SMILES for 1-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-2-phenylpropan-2-ol is COc1cc(CNCC(C)(O)c2ccccc2)cc(Cl)c1OC.
What is the InChIKey of 1-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-2-phenylpropan-2-ol?
The InChIKey is NXSMGUDDEYMPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO3/c1-18(21,14-7-5-4-6-8-14)12-20-11-13-9-15(19)17(23-3)16(10-13)22-2/h4-10,20-21H,11-12H2,1-3H3.
What are the key properties of 1-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-2-phenylpropan-2-ol?
1-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-2-phenylpropan-2-ol has a molecular weight of 335.83 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4,5-dimethoxyphenyl)methylamino]-2-phenylpropan-2-ol is sourced from PubChem (CID 111121700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).