N-[(4-chloro-2-nitrophenyl)methyl]-3-methylsulfanylaniline

C14H13ClN2O2S — CID 62102707

IUPACN-[(4-chloro-2-nitrophenyl)methyl]-3-methylsulfanylaniline
SMILESCSc1cccc(NCc2ccc(Cl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H13ClN2O2S/c1-20-13-4-2-3-12(8-13)16-9-10-5-6-11(15)7-14(10)17(18)19/h2-8,16H,9H2,1H3
InChIKeyWJGFTVLPOQQABC-UHFFFAOYSA-N
MW308.79 g/mol
LogP4.58
Rot. Bonds5

About N-[(4-chloro-2-nitrophenyl)methyl]-3-methylsulfanylaniline

N-[(4-chloro-2-nitrophenyl)methyl]-3-methylsulfanylaniline (PubChem CID 62102707) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is N-[(4-chloro-2-nitrophenyl)methyl]-3-methylsulfanylaniline.

Molecular Properties

Compound NameN-[(4-chloro-2-nitrophenyl)methyl]-3-methylsulfanylaniline
PubChem CID62102707
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC NameN-[(4-chloro-2-nitrophenyl)methyl]-3-methylsulfanylaniline
SMILESCSc1cccc(NCc2ccc(Cl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C14H13ClN2O2S/c1-20-13-4-2-3-12(8-13)16-9-10-5-6-11(15)7-14(10)17(18)19/h2-8,16H,9H2,1H3
InChIKeyWJGFTVLPOQQABC-UHFFFAOYSA-N
XLogP4.58
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 54.58
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-[(4-chloro-2-nitrophenyl)methyl]-3-ethylaniline
CID 62101406
4-chloro-N-[(4-chloro-2-nitrophenyl)methyl]aniline
CID 62101079
N-[(4-chloro-2-nitrophenyl)methyl]-3-ethynylaniline
CID 62100571
N-[(4-chloro-3-nitrophenyl)methyl]-3-methylsulfanylaniline
CID 115281331
3-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline
CID 43762125
3-chloro-N-[(4-chloro-2-nitrophenyl)methyl]-2-methylaniline
CID 62102066
N-[(4-chloro-2-nitrophenyl)methyl]-2-methylindazol-5-amine
CID 59778801
4-methylsulfanyl-N-[(2-nitrophenyl)methyl]aniline
CID 28573211
4-chloro-N-[(2,4-dinitrophenyl)methyl]aniline
CID 66221122
N-[(4-chloro-2-nitrophenyl)methyl]-2-iodoaniline
CID 62100584
N-[(5-chloro-2-nitrophenyl)methyl]-3-(methoxymethyl)aniline
CID 78998699
4-chloro-N-[(2-fluoro-3-nitrophenyl)methyl]aniline
CID 107348860

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-3-methylsulfanylaniline?
The IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-3-methylsulfanylaniline (CID 62102707) is N-[(4-chloro-2-nitrophenyl)methyl]-3-methylsulfanylaniline.
What is the SMILES notation for N-[(4-chloro-2-nitrophenyl)methyl]-3-methylsulfanylaniline?
The canonical SMILES for N-[(4-chloro-2-nitrophenyl)methyl]-3-methylsulfanylaniline is CSc1cccc(NCc2ccc(Cl)cc2[N+](=O)[O-])c1.
What is the InChIKey of N-[(4-chloro-2-nitrophenyl)methyl]-3-methylsulfanylaniline?
The InChIKey is WJGFTVLPOQQABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c1-20-13-4-2-3-12(8-13)16-9-10-5-6-11(15)7-14(10)17(18)19/h2-8,16H,9H2,1H3.
What are the key properties of N-[(4-chloro-2-nitrophenyl)methyl]-3-methylsulfanylaniline?
N-[(4-chloro-2-nitrophenyl)methyl]-3-methylsulfanylaniline has a molecular weight of 308.79 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-nitrophenyl)methyl]-3-methylsulfanylaniline is sourced from PubChem (CID 62102707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).