1-[(5-chloro-2-methoxyphenyl)methyl-propan-2-ylamino]propan-2-ol

C14H22ClNO2 — CID 111107828

IUPAC1-[(5-chloro-2-methoxyphenyl)methyl-propan-2-ylamino]propan-2-ol
SMILESCOc1ccc(Cl)cc1CN(CC(C)O)C(C)C
InChIInChI=1S/C14H22ClNO2/c1-10(2)16(8-11(3)17)9-12-7-13(15)5-6-14(12)18-4/h5-7,10-11,17H,8-9H2,1-4H3
InChIKeyJBLSZCRQTKLAEG-UHFFFAOYSA-N
MW271.79 g/mol
LogP2.94
Rot. Bonds6

About 1-[(5-chloro-2-methoxyphenyl)methyl-propan-2-ylamino]propan-2-ol

1-[(5-chloro-2-methoxyphenyl)methyl-propan-2-ylamino]propan-2-ol (PubChem CID 111107828) has the molecular formula C14H22ClNO2 and a molecular weight of 271.79 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxyphenyl)methyl-propan-2-ylamino]propan-2-ol.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxyphenyl)methyl-propan-2-ylamino]propan-2-ol
PubChem CID111107828
Molecular FormulaC14H22ClNO2
Molecular Weight271.79 g/mol
Exact Mass271.13
IUPAC Name1-[(5-chloro-2-methoxyphenyl)methyl-propan-2-ylamino]propan-2-ol
SMILESCOc1ccc(Cl)cc1CN(CC(C)O)C(C)C
InChIInChI=1S/C14H22ClNO2/c1-10(2)16(8-11(3)17)9-12-7-13(15)5-6-14(12)18-4/h5-7,10-11,17H,8-9H2,1-4H3
InChIKeyJBLSZCRQTKLAEG-UHFFFAOYSA-N
XLogP2.94
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.79
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2,5-dimethoxyphenyl)methyl-propan-2-ylamino]propan-2-ol
CID 111107838
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylpropan-2-amine
CID 78821316
1-[(2,5-difluorophenyl)methyl-propan-2-ylamino]propan-2-ol
CID 111107872
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]propanenitrile
CID 60699813
3-N-[(5-chloro-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine
CID 63225677
1-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 110880362
4-chloro-2-[(5-chloro-2-methoxyphenyl)methyl]-1-methoxybenzene
CID 626547
(2S)-2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 9137098
1-(5-chloro-2-methoxyphenyl)-2-methylpentan-3-ol
CID 63562020
2-bromo-N-[(5-chloro-2-methoxyphenyl)methyl]-3-methoxy-N-methylpropan-1-amine
CID 80691132
1-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-3-(4-methylphenoxy)propan-2-ol
CID 78820773
2-[(5-chloro-2-methoxyphenyl)methyl-methylamino]-1-piperidin-4-ylethanol
CID 146043433

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl-propan-2-ylamino]propan-2-ol?
The IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl-propan-2-ylamino]propan-2-ol (CID 111107828) is 1-[(5-chloro-2-methoxyphenyl)methyl-propan-2-ylamino]propan-2-ol.
What is the SMILES notation for 1-[(5-chloro-2-methoxyphenyl)methyl-propan-2-ylamino]propan-2-ol?
The canonical SMILES for 1-[(5-chloro-2-methoxyphenyl)methyl-propan-2-ylamino]propan-2-ol is COc1ccc(Cl)cc1CN(CC(C)O)C(C)C.
What is the InChIKey of 1-[(5-chloro-2-methoxyphenyl)methyl-propan-2-ylamino]propan-2-ol?
The InChIKey is JBLSZCRQTKLAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO2/c1-10(2)16(8-11(3)17)9-12-7-13(15)5-6-14(12)18-4/h5-7,10-11,17H,8-9H2,1-4H3.
What are the key properties of 1-[(5-chloro-2-methoxyphenyl)methyl-propan-2-ylamino]propan-2-ol?
1-[(5-chloro-2-methoxyphenyl)methyl-propan-2-ylamino]propan-2-ol has a molecular weight of 271.79 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxyphenyl)methyl-propan-2-ylamino]propan-2-ol is sourced from PubChem (CID 111107828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).