1-[(2-chloro-6-nitrophenyl)methyl-methylamino]propan-2-ol

C11H15ClN2O3 — CID 55241491

IUPAC1-[(2-chloro-6-nitrophenyl)methyl-methylamino]propan-2-ol
SMILESCC(O)CN(C)Cc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN2O3/c1-8(15)6-13(2)7-9-10(12)4-3-5-11(9)14(16)17/h3-5,8,15H,6-7H2,1-2H3
InChIKeyJDNIVJXOHLLKFW-UHFFFAOYSA-N
MW258.70 g/mol
LogP2.06
Rot. Bonds5

About 1-[(2-chloro-6-nitrophenyl)methyl-methylamino]propan-2-ol

1-[(2-chloro-6-nitrophenyl)methyl-methylamino]propan-2-ol (PubChem CID 55241491) has the molecular formula C11H15ClN2O3 and a molecular weight of 258.70 g/mol. Its IUPAC name is 1-[(2-chloro-6-nitrophenyl)methyl-methylamino]propan-2-ol.

Molecular Properties

Compound Name1-[(2-chloro-6-nitrophenyl)methyl-methylamino]propan-2-ol
PubChem CID55241491
Molecular FormulaC11H15ClN2O3
Molecular Weight258.70 g/mol
Exact Mass258.08
IUPAC Name1-[(2-chloro-6-nitrophenyl)methyl-methylamino]propan-2-ol
SMILESCC(O)CN(C)Cc1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H15ClN2O3/c1-8(15)6-13(2)7-9-10(12)4-3-5-11(9)14(16)17/h3-5,8,15H,6-7H2,1-2H3
InChIKeyJDNIVJXOHLLKFW-UHFFFAOYSA-N
XLogP2.06
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(2-chloro-6-nitrophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 113285782
4-[(2-chloro-6-nitrophenyl)methyl-methylamino]butanoic acid
CID 63747358
1-[(2-chloro-6-fluorophenyl)methyl-methylamino]propan-2-ol
CID 62333927
4-[(2-fluoro-6-nitrophenyl)methyl-methylamino]butan-2-ol
CID 111488546
2-[(2-chloro-6-nitrophenyl)methyl]-3-methylbutanoic acid
CID 55243228
3-[(2-chloro-6-nitrophenyl)methyl]-4-methylpentan-2-one
CID 63747350
3-(aminomethyl)-4-(2-chloro-6-nitrophenyl)-3-methylbutan-2-ol
CID 65393412
4-(2-chloro-6-nitrophenyl)-3-methylbutan-2-amine
CID 63745133
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
3-[(2,6-dichlorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 55007398
2-chloro-N-[(2,6-dichlorophenyl)methyl]-N-methylpropan-1-amine
CID 63388129
1-(2-chloro-6-nitroanilino)propan-2-ol
CID 62085143

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-nitrophenyl)methyl-methylamino]propan-2-ol?
The IUPAC name of 1-[(2-chloro-6-nitrophenyl)methyl-methylamino]propan-2-ol (CID 55241491) is 1-[(2-chloro-6-nitrophenyl)methyl-methylamino]propan-2-ol.
What is the SMILES notation for 1-[(2-chloro-6-nitrophenyl)methyl-methylamino]propan-2-ol?
The canonical SMILES for 1-[(2-chloro-6-nitrophenyl)methyl-methylamino]propan-2-ol is CC(O)CN(C)Cc1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 1-[(2-chloro-6-nitrophenyl)methyl-methylamino]propan-2-ol?
The InChIKey is JDNIVJXOHLLKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O3/c1-8(15)6-13(2)7-9-10(12)4-3-5-11(9)14(16)17/h3-5,8,15H,6-7H2,1-2H3.
What are the key properties of 1-[(2-chloro-6-nitrophenyl)methyl-methylamino]propan-2-ol?
1-[(2-chloro-6-nitrophenyl)methyl-methylamino]propan-2-ol has a molecular weight of 258.70 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-nitrophenyl)methyl-methylamino]propan-2-ol is sourced from PubChem (CID 55241491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).