N-[(5-chloro-2-nitrophenyl)methyl]-4-methylsulfinylbutan-2-amine

C12H17ClN2O3S — CID 115697684

IUPACN-[(5-chloro-2-nitrophenyl)methyl]-4-methylsulfinylbutan-2-amine
SMILESCC(CCS(C)=O)NCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O3S/c1-9(5-6-19(2)18)14-8-10-7-11(13)3-4-12(10)15(16)17/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyJGZOFGHLNHVCMF-UHFFFAOYSA-N
MW304.80 g/mol
LogP2.49
Rot. Bonds7

About N-[(5-chloro-2-nitrophenyl)methyl]-4-methylsulfinylbutan-2-amine

N-[(5-chloro-2-nitrophenyl)methyl]-4-methylsulfinylbutan-2-amine (PubChem CID 115697684) has the molecular formula C12H17ClN2O3S and a molecular weight of 304.80 g/mol. Its IUPAC name is N-[(5-chloro-2-nitrophenyl)methyl]-4-methylsulfinylbutan-2-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-nitrophenyl)methyl]-4-methylsulfinylbutan-2-amine
PubChem CID115697684
Molecular FormulaC12H17ClN2O3S
Molecular Weight304.80 g/mol
Exact Mass304.06
IUPAC NameN-[(5-chloro-2-nitrophenyl)methyl]-4-methylsulfinylbutan-2-amine
SMILESCC(CCS(C)=O)NCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O3S/c1-9(5-6-19(2)18)14-8-10-7-11(13)3-4-12(10)15(16)17/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyJGZOFGHLNHVCMF-UHFFFAOYSA-N
XLogP2.49
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 52.49
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-[(5-chloro-2-nitrophenyl)methyl]-1-ethoxypropan-2-amine
CID 78998973
N-[(5-chloro-2-nitrophenyl)methyl]-3,3-dimethylbutan-2-amine
CID 115670389
(2S)-2-[(5-chloro-2-nitrophenyl)methylamino]propanoic acid
CID 83194014
N-[(4-chloro-2-nitrophenyl)methyl]-5-methylhexan-2-amine
CID 63926486
N-[(5-chloro-2-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine
CID 79582520
N-[(4-chloro-2-nitrophenyl)methyl]hexan-2-amine
CID 62198557
(1R)-N-[(5-chloro-2-nitrophenyl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81371261
ethyl 2-[(5-chloro-2-nitrophenyl)methylamino]propanoate
CID 10062570
4-chloro-2-methoxy-6-[(4-methylsulfinylbutan-2-ylamino)methyl]phenol
CID 104646487
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 78998674
5-bromo-N-(4-methylsulfinylbutan-2-yl)-2-nitroaniline
CID 115715134
2-[(5-chloro-2-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 78998709

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-4-methylsulfinylbutan-2-amine?
The IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-4-methylsulfinylbutan-2-amine (CID 115697684) is N-[(5-chloro-2-nitrophenyl)methyl]-4-methylsulfinylbutan-2-amine.
What is the SMILES notation for N-[(5-chloro-2-nitrophenyl)methyl]-4-methylsulfinylbutan-2-amine?
The canonical SMILES for N-[(5-chloro-2-nitrophenyl)methyl]-4-methylsulfinylbutan-2-amine is CC(CCS(C)=O)NCc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(5-chloro-2-nitrophenyl)methyl]-4-methylsulfinylbutan-2-amine?
The InChIKey is JGZOFGHLNHVCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3S/c1-9(5-6-19(2)18)14-8-10-7-11(13)3-4-12(10)15(16)17/h3-4,7,9,14H,5-6,8H2,1-2H3.
What are the key properties of N-[(5-chloro-2-nitrophenyl)methyl]-4-methylsulfinylbutan-2-amine?
N-[(5-chloro-2-nitrophenyl)methyl]-4-methylsulfinylbutan-2-amine has a molecular weight of 304.80 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-nitrophenyl)methyl]-4-methylsulfinylbutan-2-amine is sourced from PubChem (CID 115697684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).