1-[(2-chloro-4-methoxyphenyl)methylamino]-2-methylpropan-1-ol

C12H18ClNO2 — CID 22409128

IUPAC1-[(2-chloro-4-methoxyphenyl)methylamino]-2-methylpropan-1-ol
SMILESCOc1ccc(CNC(O)C(C)C)c(Cl)c1
InChIInChI=1S/C12H18ClNO2/c1-8(2)12(15)14-7-9-4-5-10(16-3)6-11(9)13/h4-6,8,12,14-15H,7H2,1-3H3
InChIKeyLJLGAKDLGNUHOF-UHFFFAOYSA-N
MW243.73 g/mol
LogP2.41
Rot. Bonds5

About 1-[(2-chloro-4-methoxyphenyl)methylamino]-2-methylpropan-1-ol

1-[(2-chloro-4-methoxyphenyl)methylamino]-2-methylpropan-1-ol (PubChem CID 22409128) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is 1-[(2-chloro-4-methoxyphenyl)methylamino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name1-[(2-chloro-4-methoxyphenyl)methylamino]-2-methylpropan-1-ol
PubChem CID22409128
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name1-[(2-chloro-4-methoxyphenyl)methylamino]-2-methylpropan-1-ol
SMILESCOc1ccc(CNC(O)C(C)C)c(Cl)c1
InChIInChI=1S/C12H18ClNO2/c1-8(2)12(15)14-7-9-4-5-10(16-3)6-11(9)13/h4-6,8,12,14-15H,7H2,1-3H3
InChIKeyLJLGAKDLGNUHOF-UHFFFAOYSA-N
XLogP2.41
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[(2-chloro-4-methoxyphenyl)methylamino]ethanol
CID 96658307
1-amino-3-[(2-chloro-4-methoxyphenyl)methyl]urea
CID 115192660
3-[(2-chloro-4-methoxyphenyl)methylamino]propan-1-ol
CID 115216842
1-[2-(2-chloro-4-methoxyphenyl)ethylamino]propan-2-ol
CID 112513366
2-(2-chloro-4-methoxyphenyl)-N-methylacetamide
CID 18456580
3-[(2-chloro-4-methoxyphenyl)methylamino]propane-1-thiol
CID 115224893
N-[(2-chloro-4-methoxyphenyl)methyl]-2-sulfanylacetamide
CID 115167187
2-(2-chloro-4-methoxyphenyl)ethanol
CID 66697098
N-[(2-chloro-4-methoxyphenyl)methyl]-2,2,2-trifluoroethanamine
CID 115257878
N-[(2-chloro-4-methoxyphenyl)methyl]cyclopentanamine
CID 82292670
(1S)-N-[(2,4-dichlorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376151
(2-chloro-4-methoxyphenyl)methanamine
CID 22467642

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-methoxyphenyl)methylamino]-2-methylpropan-1-ol?
The IUPAC name of 1-[(2-chloro-4-methoxyphenyl)methylamino]-2-methylpropan-1-ol (CID 22409128) is 1-[(2-chloro-4-methoxyphenyl)methylamino]-2-methylpropan-1-ol.
What is the SMILES notation for 1-[(2-chloro-4-methoxyphenyl)methylamino]-2-methylpropan-1-ol?
The canonical SMILES for 1-[(2-chloro-4-methoxyphenyl)methylamino]-2-methylpropan-1-ol is COc1ccc(CNC(O)C(C)C)c(Cl)c1.
What is the InChIKey of 1-[(2-chloro-4-methoxyphenyl)methylamino]-2-methylpropan-1-ol?
The InChIKey is LJLGAKDLGNUHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2/c1-8(2)12(15)14-7-9-4-5-10(16-3)6-11(9)13/h4-6,8,12,14-15H,7H2,1-3H3.
What are the key properties of 1-[(2-chloro-4-methoxyphenyl)methylamino]-2-methylpropan-1-ol?
1-[(2-chloro-4-methoxyphenyl)methylamino]-2-methylpropan-1-ol has a molecular weight of 243.73 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-methoxyphenyl)methylamino]-2-methylpropan-1-ol is sourced from PubChem (CID 22409128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).