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

C15H15ClN2O3 — CID 63063133

IUPAC3-chloro-4-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline
SMILESCOc1ccc(NCCc2ccccc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H15ClN2O3/c1-21-15-7-6-12(10-13(15)16)17-9-8-11-4-2-3-5-14(11)18(19)20/h2-7,10,17H,8-9H2,1H3
InChIKeySEJLAVPAQTUFIN-UHFFFAOYSA-N
MW306.75 g/mol
LogP3.91
Rot. Bonds6

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

3-chloro-4-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline (PubChem CID 63063133) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 3-chloro-4-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline.

Molecular Properties

Compound Name3-chloro-4-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline
PubChem CID63063133
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name3-chloro-4-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline
SMILESCOc1ccc(NCCc2ccccc2[N+](=O)[O-])cc1Cl
InChIInChI=1S/C15H15ClN2O3/c1-21-15-7-6-12(10-13(15)16)17-9-8-11-4-2-3-5-14(11)18(19)20/h2-7,10,17H,8-9H2,1H3
InChIKeySEJLAVPAQTUFIN-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': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline
CID 107621608
4-chloro-N-[(2-methoxyphenyl)methyl]-3-nitroaniline
CID 43425474
N'-(3-chloro-4-methoxyphenyl)-N-phenylethane-1,2-diamine
CID 54806573
N-[2-(2-nitrophenyl)ethyl]-3-propan-2-ylaniline
CID 63062607
3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]-4-nitroaniline
CID 82862816
3-bromo-5-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline
CID 82861030
N-[(3-chloro-2-fluorophenyl)methyl]-4-methoxy-3-nitroaniline
CID 114487681
3-chloro-N-[(2-methoxy-5-methylphenyl)methyl]-4-nitroaniline
CID 82865332
3-bromo-4-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline
CID 104777865
4-chloro-3-methoxy-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 107266038
5-chloro-N-[2-(2-methoxyphenyl)ethyl]-3-nitropyridin-2-amine
CID 103821386
3-fluoro-5-methyl-N-[2-(2-nitrophenyl)ethyl]aniline
CID 79054676

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline?
The IUPAC name of 3-chloro-4-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline (CID 63063133) is 3-chloro-4-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline.
What is the SMILES notation for 3-chloro-4-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline?
The canonical SMILES for 3-chloro-4-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline is COc1ccc(NCCc2ccccc2[N+](=O)[O-])cc1Cl.
What is the InChIKey of 3-chloro-4-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline?
The InChIKey is SEJLAVPAQTUFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-21-15-7-6-12(10-13(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 3-chloro-4-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline?
3-chloro-4-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 3-chloro-4-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline is sourced from PubChem (CID 63063133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).