3-[4-(methylamino)but-1-enyl]-4-nitroaniline

C11H15N3O2 — CID 170496098

IUPAC3-[4-(methylamino)but-1-enyl]-4-nitroaniline
SMILESCNCCC=Cc1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O2/c1-13-7-3-2-4-9-8-10(12)5-6-11(9)14(15)16/h2,4-6,8,13H,3,7,12H2,1H3
InChIKeyMLZAUVQPLBUHOE-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.80
Rot. Bonds5

About 3-[4-(methylamino)but-1-enyl]-4-nitroaniline

3-[4-(methylamino)but-1-enyl]-4-nitroaniline (PubChem CID 170496098) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-[4-(methylamino)but-1-enyl]-4-nitroaniline.

Molecular Properties

Compound Name3-[4-(methylamino)but-1-enyl]-4-nitroaniline
PubChem CID170496098
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name3-[4-(methylamino)but-1-enyl]-4-nitroaniline
SMILESCNCCC=Cc1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O2/c1-13-7-3-2-4-9-8-10(12)5-6-11(9)14(15)16/h2,4-6,8,13H,3,7,12H2,1H3
InChIKeyMLZAUVQPLBUHOE-UHFFFAOYSA-N
XLogP1.80
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

4-(2-fluoro-3-nitrophenyl)-N-methylbut-3-en-1-amine
CID 170496164
5-[4-(methylamino)but-1-enyl]-2-nitrophenol
CID 170496213
4-[4-(methylamino)but-1-enyl]-2-nitrobenzaldehyde
CID 170496424
3-(5-chloro-2-nitrophenyl)-N-methylprop-2-en-1-amine
CID 169473983
4-(3-fluoro-2-nitrophenyl)-N-methylbut-3-en-1-amine
CID 170496160
3-[4-(methylamino)but-1-ynyl]-4-nitroaniline
CID 170464665
4-(2-ethoxy-5-nitrophenyl)-N-methylbut-3-en-1-amine
CID 170496645
N-methyl-4-(6-methyl-5-nitro-3-pyridinyl)but-3-en-1-amine
CID 170496101
3-[4-(methylamino)but-1-enyl]-5-nitro-1H-pyridin-2-one
CID 170496115
methyl 5-fluoro-4-[4-(methylamino)but-1-enyl]-2-nitrobenzoate
CID 170496713
3-N-methyl-4-nitrobenzene-1,3-diamine
CID 54558907
6-methyl-5-[4-(methylamino)but-1-enyl]pyridin-3-amine
CID 170495405

Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylamino)but-1-enyl]-4-nitroaniline?
The IUPAC name of 3-[4-(methylamino)but-1-enyl]-4-nitroaniline (CID 170496098) is 3-[4-(methylamino)but-1-enyl]-4-nitroaniline.
What is the SMILES notation for 3-[4-(methylamino)but-1-enyl]-4-nitroaniline?
The canonical SMILES for 3-[4-(methylamino)but-1-enyl]-4-nitroaniline is CNCCC=Cc1cc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[4-(methylamino)but-1-enyl]-4-nitroaniline?
The InChIKey is MLZAUVQPLBUHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-13-7-3-2-4-9-8-10(12)5-6-11(9)14(15)16/h2,4-6,8,13H,3,7,12H2,1H3.
What are the key properties of 3-[4-(methylamino)but-1-enyl]-4-nitroaniline?
3-[4-(methylamino)but-1-enyl]-4-nitroaniline has a molecular weight of 221.26 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methylamino)but-1-enyl]-4-nitroaniline is sourced from PubChem (CID 170496098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).