4-chloro-3-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline

C15H15ClN2O3 — CID 107621608

IUPAC4-chloro-3-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline
SMILESCOc1cc(NCCc2ccccc2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H15ClN2O3/c1-21-15-10-12(6-7-13(15)16)17-9-8-11-4-2-3-5-14(11)18(19)20/h2-7,10,17H,8-9H2,1H3
InChIKeyZLYQWOZJIKKGTN-UHFFFAOYSA-N
MW306.75 g/mol
LogP3.91
Rot. Bonds6

About 4-chloro-3-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline

4-chloro-3-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline (PubChem CID 107621608) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 4-chloro-3-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline.

Molecular Properties

Compound Name4-chloro-3-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline
PubChem CID107621608
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name4-chloro-3-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline
SMILESCOc1cc(NCCc2ccccc2[N+](=O)[O-])ccc1Cl
InChIInChI=1S/C15H15ClN2O3/c1-21-15-10-12(6-7-13(15)16)17-9-8-11-4-2-3-5-14(11)18(19)20/h2-7,10,17H,8-9H2,1H3
InChIKeyZLYQWOZJIKKGTN-UHFFFAOYSA-N
XLogP3.91
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 53.91
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

3-chloro-4-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline
CID 63063133
4-chloro-3-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 107266038
4-chloro-N-[(2-methoxyphenyl)methyl]-3-nitroaniline
CID 43425474
N-[(5-bromo-2-nitrophenyl)methyl]-4-chloro-3-methoxyaniline
CID 107268109
3-bromo-5-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline
CID 82861030
3-bromo-4-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline
CID 104777865
N-[2-(2-nitrophenyl)ethyl]-3-propan-2-ylaniline
CID 63062607
5-chloro-N-[2-(2-methoxyphenyl)ethyl]-3-nitropyridin-2-amine
CID 103821386
N-[(3-chloro-2-fluorophenyl)methyl]-4-methoxy-3-nitroaniline
CID 114487681
3-fluoro-5-methyl-N-[2-(2-nitrophenyl)ethyl]aniline
CID 79054676
3,4-dichloro-N-[(2-methoxy-5-nitrophenyl)methyl]aniline
CID 43212554
2-chloro-N-[(2-methoxyphenyl)methyl]-5-nitroaniline
CID 43718821

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline?
The IUPAC name of 4-chloro-3-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline (CID 107621608) is 4-chloro-3-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline.
What is the SMILES notation for 4-chloro-3-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline?
The canonical SMILES for 4-chloro-3-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline is COc1cc(NCCc2ccccc2[N+](=O)[O-])ccc1Cl.
What is the InChIKey of 4-chloro-3-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline?
The InChIKey is ZLYQWOZJIKKGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-21-15-10-12(6-7-13(15)16)17-9-8-11-4-2-3-5-14(11)18(19)20/h2-7,10,17H,8-9H2,1H3.
What are the key properties of 4-chloro-3-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline?
4-chloro-3-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline has a molecular weight of 306.75 g/mol, XLogP of 3.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline is sourced from PubChem (CID 107621608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).