3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropan-1-amine

C11H15ClN2O2S — CID 66226327

IUPAC3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropan-1-amine
SMILESCC(CN)CSCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H15ClN2O2S/c1-8(5-13)6-17-7-9-2-3-10(14(15)16)4-11(9)12/h2-4,8H,5-7,13H2,1H3
InChIKeyYBFJYGGRDCOPHQ-UHFFFAOYSA-N
MW274.77 g/mol
LogP3.08
Rot. Bonds6

About 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropan-1-amine

3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropan-1-amine (PubChem CID 66226327) has the molecular formula C11H15ClN2O2S and a molecular weight of 274.77 g/mol. Its IUPAC name is 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropan-1-amine
PubChem CID66226327
Molecular FormulaC11H15ClN2O2S
Molecular Weight274.77 g/mol
Exact Mass274.05
IUPAC Name3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropan-1-amine
SMILESCC(CN)CSCc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H15ClN2O2S/c1-8(5-13)6-17-7-9-2-3-10(14(15)16)4-11(9)12/h2-4,8H,5-7,13H2,1H3
InChIKeyYBFJYGGRDCOPHQ-UHFFFAOYSA-N
XLogP3.08
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 53.08
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

4-[(2-chloro-4-nitrophenyl)methylsulfanyl]butan-2-amine
CID 66234620
methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropanoate
CID 66116241
3-[(2-chlorophenyl)methylsulfanyl]-2-methylpropan-1-amine
CID 66226526
2-[(2-chloro-4-nitrophenyl)methylsulfonyl]propan-1-amine
CID 81187283
1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-amine
CID 63196953
1-chloro-2-(3-methylbutylsulfanylmethyl)-4-nitrobenzene
CID 107747493
1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one
CID 63199228
(2-chloro-4-nitrophenyl)methyl N'-aminocarbamimidothioate
CID 77060645
methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]butanoate
CID 66114403
N-(1-amino-2,3-dimethylbutan-2-yl)-2-(2-chloro-4-nitrophenyl)acetamide
CID 119607204
2-N-(2-chloro-4-nitrophenyl)propane-1,2-diamine
CID 63731096
1-(2-chloro-4-nitrophenyl)pentan-2-amine
CID 63196335

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropan-1-amine?
The IUPAC name of 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropan-1-amine (CID 66226327) is 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropan-1-amine.
What is the SMILES notation for 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropan-1-amine?
The canonical SMILES for 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropan-1-amine is CC(CN)CSCc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropan-1-amine?
The InChIKey is YBFJYGGRDCOPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2S/c1-8(5-13)6-17-7-9-2-3-10(14(15)16)4-11(9)12/h2-4,8H,5-7,13H2,1H3.
What are the key properties of 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropan-1-amine?
3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropan-1-amine has a molecular weight of 274.77 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]-2-methylpropan-1-amine is sourced from PubChem (CID 66226327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).