3-[2-[(2-chloro-6-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol

C12H17ClN2O3S — CID 106310121

IUPAC3-[2-[(2-chloro-6-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol
SMILESO=[N+]([O-])c1cccc(Cl)c1CNCCSCCCO
InChIInChI=1S/C12H17ClN2O3S/c13-11-3-1-4-12(15(17)18)10(11)9-14-5-8-19-7-2-6-16/h1,3-4,14,16H,2,5-9H2
InChIKeyBXTWRPXGWLFORD-UHFFFAOYSA-N
MW304.80 g/mol
LogP2.45
Rot. Bonds9

About 3-[2-[(2-chloro-6-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol

3-[2-[(2-chloro-6-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol (PubChem CID 106310121) has the molecular formula C12H17ClN2O3S and a molecular weight of 304.80 g/mol. Its IUPAC name is 3-[2-[(2-chloro-6-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol.

Molecular Properties

Compound Name3-[2-[(2-chloro-6-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol
PubChem CID106310121
Molecular FormulaC12H17ClN2O3S
Molecular Weight304.80 g/mol
Exact Mass304.06
IUPAC Name3-[2-[(2-chloro-6-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol
SMILESO=[N+]([O-])c1cccc(Cl)c1CNCCSCCCO
InChIInChI=1S/C12H17ClN2O3S/c13-11-3-1-4-12(15(17)18)10(11)9-14-5-8-19-7-2-6-16/h1,3-4,14,16H,2,5-9H2
InChIKeyBXTWRPXGWLFORD-UHFFFAOYSA-N
XLogP2.45
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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',N'-dimethylpropane-1,3-diamine
CID 63746293
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
5-[(2-chloro-6-nitrophenyl)methylamino]-2-methylpentan-1-ol
CID 106160035
N-[(2-chloro-6-nitrophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 63746130
3-[2-(3-chloro-2-nitroanilino)ethylsulfanyl]propan-1-ol
CID 113464426
N-[(2-chloro-6-nitrophenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 63827170
[1-[[(2-chloro-6-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 113313226
N-butan-2-yl-3-[(2-chloro-6-nitrophenyl)methylamino]propanamide
CID 63746306
(2-chloro-6-nitrophenyl)methylhydrazine
CID 63746619
N-[(2-chloro-6-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 63747503
3-[2-[(4-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol
CID 103649131
N-[(2-chloro-6-nitrophenyl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79357939

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-chloro-6-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol?
The IUPAC name of 3-[2-[(2-chloro-6-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol (CID 106310121) is 3-[2-[(2-chloro-6-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol.
What is the SMILES notation for 3-[2-[(2-chloro-6-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol?
The canonical SMILES for 3-[2-[(2-chloro-6-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol is O=[N+]([O-])c1cccc(Cl)c1CNCCSCCCO.
What is the InChIKey of 3-[2-[(2-chloro-6-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol?
The InChIKey is BXTWRPXGWLFORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3S/c13-11-3-1-4-12(15(17)18)10(11)9-14-5-8-19-7-2-6-16/h1,3-4,14,16H,2,5-9H2.
What are the key properties of 3-[2-[(2-chloro-6-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol?
3-[2-[(2-chloro-6-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol has a molecular weight of 304.80 g/mol, XLogP of 2.45, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-chloro-6-nitrophenyl)methylamino]ethylsulfanyl]propan-1-ol is sourced from PubChem (CID 106310121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).