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

C15H15ClN2O2 — CID 62101406

IUPACN-[(4-chloro-2-nitrophenyl)methyl]-3-ethylaniline
SMILESCCc1cccc(NCc2ccc(Cl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H15ClN2O2/c1-2-11-4-3-5-14(8-11)17-10-12-6-7-13(16)9-15(12)18(19)20/h3-9,17H,2,10H2,1H3
InChIKeyJTRHACRWBGLYBL-UHFFFAOYSA-N
MW290.75 g/mol
LogP4.42
Rot. Bonds5

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

N-[(4-chloro-2-nitrophenyl)methyl]-3-ethylaniline (PubChem CID 62101406) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is N-[(4-chloro-2-nitrophenyl)methyl]-3-ethylaniline.

Molecular Properties

Compound NameN-[(4-chloro-2-nitrophenyl)methyl]-3-ethylaniline
PubChem CID62101406
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC NameN-[(4-chloro-2-nitrophenyl)methyl]-3-ethylaniline
SMILESCCc1cccc(NCc2ccc(Cl)cc2[N+](=O)[O-])c1
InChIInChI=1S/C15H15ClN2O2/c1-2-11-4-3-5-14(8-11)17-10-12-6-7-13(16)9-15(12)18(19)20/h3-9,17H,2,10H2,1H3
InChIKeyJTRHACRWBGLYBL-UHFFFAOYSA-N
XLogP4.42
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 54.42
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

N-[(4-chloro-2-nitrophenyl)methyl]-3-methylsulfanylaniline
CID 62102707
4-chloro-N-[(4-chloro-2-nitrophenyl)methyl]aniline
CID 62101079
N-[(4-chloro-2-nitrophenyl)methyl]-3-ethynylaniline
CID 62100571
N-[(5-chloro-2-nitrophenyl)methyl]-3-(methoxymethyl)aniline
CID 78998699
3-chloro-N-[(4-chloro-2-nitrophenyl)methyl]-2-methylaniline
CID 62102066
4-ethyl-3-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 78883010
3-chloro-N-[(2,4-difluoro-5-nitrophenyl)methyl]aniline
CID 43762125
N-[(4-chloro-2-nitrophenyl)methyl]-2-methylindazol-5-amine
CID 59778801
N-[(3,5-dichlorophenyl)methyl]-3-ethylaniline
CID 60788560
4-chloro-N-[(2,4-dinitrophenyl)methyl]aniline
CID 66221122
N-[(4-chloro-2-nitrophenyl)methyl]-2-iodoaniline
CID 62100584
N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103461195

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-3-ethylaniline?
The IUPAC name of N-[(4-chloro-2-nitrophenyl)methyl]-3-ethylaniline (CID 62101406) is N-[(4-chloro-2-nitrophenyl)methyl]-3-ethylaniline.
What is the SMILES notation for N-[(4-chloro-2-nitrophenyl)methyl]-3-ethylaniline?
The canonical SMILES for N-[(4-chloro-2-nitrophenyl)methyl]-3-ethylaniline is CCc1cccc(NCc2ccc(Cl)cc2[N+](=O)[O-])c1.
What is the InChIKey of N-[(4-chloro-2-nitrophenyl)methyl]-3-ethylaniline?
The InChIKey is JTRHACRWBGLYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c1-2-11-4-3-5-14(8-11)17-10-12-6-7-13(16)9-15(12)18(19)20/h3-9,17H,2,10H2,1H3.
What are the key properties of N-[(4-chloro-2-nitrophenyl)methyl]-3-ethylaniline?
N-[(4-chloro-2-nitrophenyl)methyl]-3-ethylaniline has a molecular weight of 290.75 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-nitrophenyl)methyl]-3-ethylaniline is sourced from PubChem (CID 62101406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).