N-[[4-(3-methylbutoxy)phenyl]methylideneamino]-3-nitroaniline

C18H21N3O3 — CID 5213001

IUPACN-[[4-(3-methylbutoxy)phenyl]methylideneamino]-3-nitroaniline
SMILESCC(C)CCOc1ccc(C=NNc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H21N3O3/c1-14(2)10-11-24-18-8-6-15(7-9-18)13-19-20-16-4-3-5-17(12-16)21(22)23/h3-9,12-14,20H,10-11H2,1-2H3
InChIKeyJWYNBXHJZXIAAA-UHFFFAOYSA-N
MW327.38 g/mol
LogP4.47
Rot. Bonds8

About N-[[4-(3-methylbutoxy)phenyl]methylideneamino]-3-nitroaniline

N-[[4-(3-methylbutoxy)phenyl]methylideneamino]-3-nitroaniline (PubChem CID 5213001) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is N-[[4-(3-methylbutoxy)phenyl]methylideneamino]-3-nitroaniline.

Molecular Properties

Compound NameN-[[4-(3-methylbutoxy)phenyl]methylideneamino]-3-nitroaniline
PubChem CID5213001
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC NameN-[[4-(3-methylbutoxy)phenyl]methylideneamino]-3-nitroaniline
SMILESCC(C)CCOc1ccc(C=NNc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H21N3O3/c1-14(2)10-11-24-18-8-6-15(7-9-18)13-19-20-16-4-3-5-17(12-16)21(22)23/h3-9,12-14,20H,10-11H2,1-2H3
InChIKeyJWYNBXHJZXIAAA-UHFFFAOYSA-N
XLogP4.47
TPSA76.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[[4-(3-methylbutoxy)phenyl]methylideneamino]-3-nitroaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-methoxyphenyl)methylideneamino]-3-nitroaniline
CID 3290260
3-nitro-N-[(4-propan-2-ylsulfanylphenyl)methylideneamino]aniline
CID 110842339
N-[[4-(3,4-dimethylphenoxy)phenyl]methylideneamino]-3-nitroaniline
CID 110842350
N-[(3-ethoxyphenyl)methylideneamino]-3-nitroaniline
CID 110842391
3-nitro-N-[(4-phenylphenyl)methylideneamino]aniline
CID 5110407
N-[(4-butoxy-3-ethoxyphenyl)methylideneamino]-3-nitroaniline
CID 110842266
2-ethoxy-4-[[(3-nitrophenyl)hydrazinylidene]methyl]phenol
CID 5098428
3-[(Z)-[(3-nitrophenyl)hydrazinylidene]methyl]phenol
CID 9077514
N-[(E)-(4-ethoxyphenyl)methylideneamino]-4-nitroaniline
CID 5332551
4-methoxy-N-[(E)-(3-nitrophenyl)methylideneamino]aniline
CID 110509079
N-[(Z)-(3,4-difluorophenyl)methylideneamino]-3-nitroaniline
CID 9077545
(E)-2-acetamido-N-[4-(3-methylbutoxy)phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6235214

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-methylbutoxy)phenyl]methylideneamino]-3-nitroaniline?
The IUPAC name of N-[[4-(3-methylbutoxy)phenyl]methylideneamino]-3-nitroaniline (CID 5213001) is N-[[4-(3-methylbutoxy)phenyl]methylideneamino]-3-nitroaniline.
What is the SMILES notation for N-[[4-(3-methylbutoxy)phenyl]methylideneamino]-3-nitroaniline?
The canonical SMILES for N-[[4-(3-methylbutoxy)phenyl]methylideneamino]-3-nitroaniline is CC(C)CCOc1ccc(C=NNc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[[4-(3-methylbutoxy)phenyl]methylideneamino]-3-nitroaniline?
The InChIKey is JWYNBXHJZXIAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-14(2)10-11-24-18-8-6-15(7-9-18)13-19-20-16-4-3-5-17(12-16)21(22)23/h3-9,12-14,20H,10-11H2,1-2H3.
What are the key properties of N-[[4-(3-methylbutoxy)phenyl]methylideneamino]-3-nitroaniline?
N-[[4-(3-methylbutoxy)phenyl]methylideneamino]-3-nitroaniline has a molecular weight of 327.38 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-methylbutoxy)phenyl]methylideneamino]-3-nitroaniline is sourced from PubChem (CID 5213001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).