2-chloro-4-nitro-N-[(1-propylcyclopropyl)methyl]aniline

C13H17ClN2O2 — CID 114100888

IUPAC2-chloro-4-nitro-N-[(1-propylcyclopropyl)methyl]aniline
SMILESCCCC1(CNc2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C13H17ClN2O2/c1-2-5-13(6-7-13)9-15-12-4-3-10(16(17)18)8-11(12)14/h3-4,8,15H,2,5-7,9H2,1H3
InChIKeyFAFGPVJVZWMAOE-UHFFFAOYSA-N
MW268.74 g/mol
LogP4.24
Rot. Bonds6

About 2-chloro-4-nitro-N-[(1-propylcyclopropyl)methyl]aniline

2-chloro-4-nitro-N-[(1-propylcyclopropyl)methyl]aniline (PubChem CID 114100888) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 2-chloro-4-nitro-N-[(1-propylcyclopropyl)methyl]aniline.

Molecular Properties

Compound Name2-chloro-4-nitro-N-[(1-propylcyclopropyl)methyl]aniline
PubChem CID114100888
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name2-chloro-4-nitro-N-[(1-propylcyclopropyl)methyl]aniline
SMILESCCCC1(CNc2ccc([N+](=O)[O-])cc2Cl)CC1
InChIInChI=1S/C13H17ClN2O2/c1-2-5-13(6-7-13)9-15-12-4-3-10(16(17)18)8-11(12)14/h3-4,8,15H,2,5-7,9H2,1H3
InChIKeyFAFGPVJVZWMAOE-UHFFFAOYSA-N
XLogP4.24
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-[(2-chloro-4-nitroanilino)methyl]cyclopentan-1-ol
CID 61223689
N-[(1-ethylcyclopropyl)methyl]-2-fluoro-4-nitroaniline
CID 113251725
1-[(2-chloro-4-nitroanilino)methyl]cyclopentane-1-carboxylic acid
CID 115433293
2-chloro-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43686171
3-[(2-chloro-4-nitroanilino)methyl]azetidin-3-ol
CID 114189716
2-chloro-N-[(3-methoxyoxolan-3-yl)methyl]-4-nitroaniline
CID 104705574
[1-[(2-methyl-4-nitroanilino)methyl]cyclopropyl]methanol
CID 79479093
N-but-2-ynyl-2-chloro-4-nitroaniline
CID 115869271
N-(2-chloro-4-nitrophenyl)propane-1-sulfonamide
CID 60641413
2-chloro-N-ethyl-5-nitroaniline
CID 43718971
2-chloro-N-[[1-(2-methoxyethyl)cyclopropyl]methyl]-4-nitrobenzamide
CID 103801673
N,2-dichloro-4-nitroaniline
CID 57242965

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-nitro-N-[(1-propylcyclopropyl)methyl]aniline?
The IUPAC name of 2-chloro-4-nitro-N-[(1-propylcyclopropyl)methyl]aniline (CID 114100888) is 2-chloro-4-nitro-N-[(1-propylcyclopropyl)methyl]aniline.
What is the SMILES notation for 2-chloro-4-nitro-N-[(1-propylcyclopropyl)methyl]aniline?
The canonical SMILES for 2-chloro-4-nitro-N-[(1-propylcyclopropyl)methyl]aniline is CCCC1(CNc2ccc([N+](=O)[O-])cc2Cl)CC1.
What is the InChIKey of 2-chloro-4-nitro-N-[(1-propylcyclopropyl)methyl]aniline?
The InChIKey is FAFGPVJVZWMAOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-2-5-13(6-7-13)9-15-12-4-3-10(16(17)18)8-11(12)14/h3-4,8,15H,2,5-7,9H2,1H3.
What are the key properties of 2-chloro-4-nitro-N-[(1-propylcyclopropyl)methyl]aniline?
2-chloro-4-nitro-N-[(1-propylcyclopropyl)methyl]aniline has a molecular weight of 268.74 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-nitro-N-[(1-propylcyclopropyl)methyl]aniline is sourced from PubChem (CID 114100888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).