N-[1-(4-aminophenyl)ethyl]-3-methoxy-5-nitroaniline

C15H17N3O3 — CID 116650541

IUPACN-[1-(4-aminophenyl)ethyl]-3-methoxy-5-nitroaniline
SMILESCOc1cc(NC(C)c2ccc(N)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O3/c1-10(11-3-5-12(16)6-4-11)17-13-7-14(18(19)20)9-15(8-13)21-2/h3-10,17H,16H2,1-2H3
InChIKeyYXBIYZPWVSGCCN-UHFFFAOYSA-N
MW287.32 g/mol
LogP3.36
Rot. Bonds5

About N-[1-(4-aminophenyl)ethyl]-3-methoxy-5-nitroaniline

N-[1-(4-aminophenyl)ethyl]-3-methoxy-5-nitroaniline (PubChem CID 116650541) has the molecular formula C15H17N3O3 and a molecular weight of 287.32 g/mol. Its IUPAC name is N-[1-(4-aminophenyl)ethyl]-3-methoxy-5-nitroaniline.

Molecular Properties

Compound NameN-[1-(4-aminophenyl)ethyl]-3-methoxy-5-nitroaniline
PubChem CID116650541
Molecular FormulaC15H17N3O3
Molecular Weight287.32 g/mol
Exact Mass287.13
IUPAC NameN-[1-(4-aminophenyl)ethyl]-3-methoxy-5-nitroaniline
SMILESCOc1cc(NC(C)c2ccc(N)cc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O3/c1-10(11-3-5-12(16)6-4-11)17-13-7-14(18(19)20)9-15(8-13)21-2/h3-10,17H,16H2,1-2H3
InChIKeyYXBIYZPWVSGCCN-UHFFFAOYSA-N
XLogP3.36
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-methoxy-N-[1-(4-methylphenyl)ethyl]-5-nitroaniline
CID 80732004
N-[1-(3-bromophenyl)ethyl]-3-methoxy-5-nitroaniline
CID 80732753
3-N-[1-(4-fluorophenyl)ethyl]-5-nitrobenzene-1,3-diamine
CID 80802455
4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline
CID 101388869
N-[1-(2-chlorophenyl)ethyl]-3-methoxy-5-nitroaniline
CID 80732876
2-N-(3-methoxy-5-nitrophenyl)-4-methylpentane-1,2-diamine
CID 80744282
4-N-(3-nitro-5-propan-2-yloxyphenyl)benzene-1,4-diamine
CID 80743530
N-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethyl]-3-methoxy-5-nitroaniline
CID 80731988
3-(3-methoxy-5-nitroanilino)butanoic acid
CID 80738205
N-methyl-3-nitro-5-(4-propan-2-ylphenoxy)aniline
CID 80867666
3-nitro-5-propan-2-yloxy-N-(1-thiophen-3-ylethyl)aniline
CID 80731798
5-methoxy-3-N-(1-pyridin-4-ylethyl)benzene-1,3-diamine
CID 80723413

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-aminophenyl)ethyl]-3-methoxy-5-nitroaniline?
The IUPAC name of N-[1-(4-aminophenyl)ethyl]-3-methoxy-5-nitroaniline (CID 116650541) is N-[1-(4-aminophenyl)ethyl]-3-methoxy-5-nitroaniline.
What is the SMILES notation for N-[1-(4-aminophenyl)ethyl]-3-methoxy-5-nitroaniline?
The canonical SMILES for N-[1-(4-aminophenyl)ethyl]-3-methoxy-5-nitroaniline is COc1cc(NC(C)c2ccc(N)cc2)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-(4-aminophenyl)ethyl]-3-methoxy-5-nitroaniline?
The InChIKey is YXBIYZPWVSGCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3/c1-10(11-3-5-12(16)6-4-11)17-13-7-14(18(19)20)9-15(8-13)21-2/h3-10,17H,16H2,1-2H3.
What are the key properties of N-[1-(4-aminophenyl)ethyl]-3-methoxy-5-nitroaniline?
N-[1-(4-aminophenyl)ethyl]-3-methoxy-5-nitroaniline has a molecular weight of 287.32 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-aminophenyl)ethyl]-3-methoxy-5-nitroaniline is sourced from PubChem (CID 116650541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).