4-[3-(3-aminophenyl)iminobutyl]-3-nitroaniline

C16H18N4O2 — CID 123197352

IUPAC4-[3-(3-aminophenyl)iminobutyl]-3-nitroaniline
SMILESC/C(CCc1ccc(N)cc1[N+](=O)[O-])=N\c1cccc(N)c1
InChIInChI=1S/C16H18N4O2/c1-11(19-15-4-2-3-13(17)9-15)5-6-12-7-8-14(18)10-16(12)20(21)22/h2-4,7-10H,5-6,17-18H2,1H3/b19-11+
InChIKeyXRLCWRQYOFYEEO-YBFXNURJSA-N
MW298.35 g/mol
LogP3.48
Rot. Bonds5

About 4-[3-(3-aminophenyl)iminobutyl]-3-nitroaniline

4-[3-(3-aminophenyl)iminobutyl]-3-nitroaniline (PubChem CID 123197352) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 4-[3-(3-aminophenyl)iminobutyl]-3-nitroaniline.

Molecular Properties

Compound Name4-[3-(3-aminophenyl)iminobutyl]-3-nitroaniline
PubChem CID123197352
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name4-[3-(3-aminophenyl)iminobutyl]-3-nitroaniline
SMILESC/C(CCc1ccc(N)cc1[N+](=O)[O-])=N\c1cccc(N)c1
InChIInChI=1S/C16H18N4O2/c1-11(19-15-4-2-3-13(17)9-15)5-6-12-7-8-14(18)10-16(12)20(21)22/h2-4,7-10H,5-6,17-18H2,1H3/b19-11+
InChIKeyXRLCWRQYOFYEEO-YBFXNURJSA-N
XLogP3.48
TPSA107.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

ethyl 3-(4-amino-2-nitrophenyl)propanoate
CID 89337654
(4-amino-2-nitrophenyl)methyl-trimethylazanium
CID 71396229
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CID 66223072
(NZ)-N-[1-(2,4-dinitrophenyl)propan-2-ylidene]hydroxylamine
CID 5355471
3-[(4,5-dimethoxy-2-nitrophenyl)methoxy]aniline
CID 69123637
[7-[(4-amino-2-nitrophenyl)diazenyl]-8-hydroxynaphthalen-2-yl]-trimethylazanium
CID 135858844
2-nitro-6-(3-oxobutyl)benzoic acid
CID 174642926
3-[(2R)-2-aminopropyl]-4-nitroaniline
CID 130744258
4-ethoxy-3-nitroaniline;hydrochloride
CID 171316041
3-nitro-4-phenylaniline
CID 19386766
2-(3-nitrophenyl)guanidine
CID 15667866
S-[3-(4-amino-2-nitrophenyl)prop-2-enyl] ethanethioate
CID 169457566

Frequently Asked Questions

What is the IUPAC name of 4-[3-(3-aminophenyl)iminobutyl]-3-nitroaniline?
The IUPAC name of 4-[3-(3-aminophenyl)iminobutyl]-3-nitroaniline (CID 123197352) is 4-[3-(3-aminophenyl)iminobutyl]-3-nitroaniline.
What is the SMILES notation for 4-[3-(3-aminophenyl)iminobutyl]-3-nitroaniline?
The canonical SMILES for 4-[3-(3-aminophenyl)iminobutyl]-3-nitroaniline is C/C(CCc1ccc(N)cc1[N+](=O)[O-])=N\c1cccc(N)c1.
What is the InChIKey of 4-[3-(3-aminophenyl)iminobutyl]-3-nitroaniline?
The InChIKey is XRLCWRQYOFYEEO-YBFXNURJSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-11(19-15-4-2-3-13(17)9-15)5-6-12-7-8-14(18)10-16(12)20(21)22/h2-4,7-10H,5-6,17-18H2,1H3/b19-11+.
What are the key properties of 4-[3-(3-aminophenyl)iminobutyl]-3-nitroaniline?
4-[3-(3-aminophenyl)iminobutyl]-3-nitroaniline has a molecular weight of 298.35 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3-aminophenyl)iminobutyl]-3-nitroaniline is sourced from PubChem (CID 123197352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).