N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylpropan-1-amine

C12H17ClN2O2S — CID 114248129

IUPACN-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylpropan-1-amine
SMILESCCSCCCNCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17ClN2O2S/c1-2-18-7-3-6-14-9-10-4-5-11(13)12(8-10)15(16)17/h4-5,8,14H,2-3,6-7,9H2,1H3
InChIKeyJJGCSSCXGFIMDA-UHFFFAOYSA-N
MW288.80 g/mol
LogP3.48
Rot. Bonds8

About N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylpropan-1-amine

N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylpropan-1-amine (PubChem CID 114248129) has the molecular formula C12H17ClN2O2S and a molecular weight of 288.80 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylpropan-1-amine.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylpropan-1-amine
PubChem CID114248129
Molecular FormulaC12H17ClN2O2S
Molecular Weight288.80 g/mol
Exact Mass288.07
IUPAC NameN-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylpropan-1-amine
SMILESCCSCCCNCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17ClN2O2S/c1-2-18-7-3-6-14-9-10-4-5-11(13)12(8-10)15(16)17/h4-5,8,14H,2-3,6-7,9H2,1H3
InChIKeyJJGCSSCXGFIMDA-UHFFFAOYSA-N
XLogP3.48
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.80
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

5-[(4-chloro-3-nitrophenyl)methylamino]pentan-1-ol
CID 82364708
N-[(4-chloro-3-nitrophenyl)methyl]-2-ethylsulfinylethanamine
CID 115627146
N-[(4-chloro-3-nitrophenyl)methyl]-3-(2-methylpropoxy)propan-1-amine
CID 103603591
1-chloro-2-nitro-4-(pentylsulfanylmethyl)benzene
CID 107747447
methyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate
CID 113335370
N'-[(4-methyl-3-nitrophenyl)methyl]butane-1,4-diamine
CID 60895806
N-[(4-chloro-3-nitrophenyl)methyl]-2-pyridin-4-ylethanamine
CID 81002179
N-tert-butyl-3-[(4-chloro-3-nitrophenyl)methylamino]propanamide
CID 115615824
5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol
CID 107303000
1-(4-chloro-3-nitrophenyl)-N-[(3-methylphenyl)methyl]methanamine
CID 115280467
N-[(4-chloro-3-nitrophenyl)methyl]-2-(3-methylbutoxy)ethanamine
CID 78916610
N-[(4-bromo-3-nitrophenyl)methyl]hexan-1-amine
CID 43222797

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylpropan-1-amine?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylpropan-1-amine (CID 114248129) is N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylpropan-1-amine.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylpropan-1-amine?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylpropan-1-amine is CCSCCCNCc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylpropan-1-amine?
The InChIKey is JJGCSSCXGFIMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2S/c1-2-18-7-3-6-14-9-10-4-5-11(13)12(8-10)15(16)17/h4-5,8,14H,2-3,6-7,9H2,1H3.
What are the key properties of N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylpropan-1-amine?
N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylpropan-1-amine has a molecular weight of 288.80 g/mol, XLogP of 3.48, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-nitrophenyl)methyl]-3-ethylsulfanylpropan-1-amine is sourced from PubChem (CID 114248129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).