3-chloro-N-cyclopropyl-2-nitro-N-(thiophen-3-ylmethyl)aniline

C14H13ClN2O2S — CID 104838873

IUPAC3-chloro-N-cyclopropyl-2-nitro-N-(thiophen-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1c(Cl)cccc1N(Cc1ccsc1)C1CC1
InChIInChI=1S/C14H13ClN2O2S/c15-12-2-1-3-13(14(12)17(18)19)16(11-4-5-11)8-10-6-7-20-9-10/h1-3,6-7,9,11H,4-5,8H2
InChIKeyXSJKXMRYVYOGII-UHFFFAOYSA-N
MW308.79 g/mol
LogP4.48
Rot. Bonds5

About 3-chloro-N-cyclopropyl-2-nitro-N-(thiophen-3-ylmethyl)aniline

3-chloro-N-cyclopropyl-2-nitro-N-(thiophen-3-ylmethyl)aniline (PubChem CID 104838873) has the molecular formula C14H13ClN2O2S and a molecular weight of 308.79 g/mol. Its IUPAC name is 3-chloro-N-cyclopropyl-2-nitro-N-(thiophen-3-ylmethyl)aniline.

Molecular Properties

Compound Name3-chloro-N-cyclopropyl-2-nitro-N-(thiophen-3-ylmethyl)aniline
PubChem CID104838873
Molecular FormulaC14H13ClN2O2S
Molecular Weight308.79 g/mol
Exact Mass308.04
IUPAC Name3-chloro-N-cyclopropyl-2-nitro-N-(thiophen-3-ylmethyl)aniline
SMILESO=[N+]([O-])c1c(Cl)cccc1N(Cc1ccsc1)C1CC1
InChIInChI=1S/C14H13ClN2O2S/c15-12-2-1-3-13(14(12)17(18)19)16(11-4-5-11)8-10-6-7-20-9-10/h1-3,6-7,9,11H,4-5,8H2
InChIKeyXSJKXMRYVYOGII-UHFFFAOYSA-N
XLogP4.48
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.79
LogP ≤ 54.48
H-Bond Donors ≤ 50
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

2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzonitrile
CID 61435368
3-chloro-N-cyclopropyl-N-methyl-2-nitroaniline
CID 104838791
3-N-cyclopropyl-2-nitro-3-N-(thiophen-2-ylmethyl)benzene-1,3-diamine
CID 80779246
4-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]benzoic acid
CID 63513805
4-[(1R)-1-aminoethyl]-2-chloro-N-cyclopropyl-N-(thiophen-3-ylmethyl)aniline
CID 63368575
2-chloro-N-cyclopropyl-4-(ethylaminomethyl)-N-(thiophen-3-ylmethyl)aniline
CID 81147081
(1R)-1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-6-fluorophenyl]ethanol
CID 63371267
4-[cyclopropyl(thiophen-3-ylmethyl)amino]-2,3-difluorobenzonitrile
CID 107933466
3-N-cyclopropyl-3-N-(thiophen-3-ylmethyl)benzene-1,3-diamine
CID 61433428
N-(3-chloro-2-nitrophenyl)-N-methylazetidin-3-amine
CID 104839405
2-[cyclopropyl(thiophen-3-ylmethyl)amino]-5-fluorobenzoic acid
CID 61434471
6-chloro-2-[cyclopropyl(thiophen-3-ylmethyl)amino]pyridine-3-carboxylic acid
CID 63380172

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-cyclopropyl-2-nitro-N-(thiophen-3-ylmethyl)aniline?
The IUPAC name of 3-chloro-N-cyclopropyl-2-nitro-N-(thiophen-3-ylmethyl)aniline (CID 104838873) is 3-chloro-N-cyclopropyl-2-nitro-N-(thiophen-3-ylmethyl)aniline.
What is the SMILES notation for 3-chloro-N-cyclopropyl-2-nitro-N-(thiophen-3-ylmethyl)aniline?
The canonical SMILES for 3-chloro-N-cyclopropyl-2-nitro-N-(thiophen-3-ylmethyl)aniline is O=[N+]([O-])c1c(Cl)cccc1N(Cc1ccsc1)C1CC1.
What is the InChIKey of 3-chloro-N-cyclopropyl-2-nitro-N-(thiophen-3-ylmethyl)aniline?
The InChIKey is XSJKXMRYVYOGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2S/c15-12-2-1-3-13(14(12)17(18)19)16(11-4-5-11)8-10-6-7-20-9-10/h1-3,6-7,9,11H,4-5,8H2.
What are the key properties of 3-chloro-N-cyclopropyl-2-nitro-N-(thiophen-3-ylmethyl)aniline?
3-chloro-N-cyclopropyl-2-nitro-N-(thiophen-3-ylmethyl)aniline has a molecular weight of 308.79 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-cyclopropyl-2-nitro-N-(thiophen-3-ylmethyl)aniline is sourced from PubChem (CID 104838873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).