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

C11H13N3O2 — CID 170464665

IUPAC3-[4-(methylamino)but-1-ynyl]-4-nitroaniline
SMILESCNCCC#Cc1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O2/c1-13-7-3-2-4-9-8-10(12)5-6-11(9)14(15)16/h5-6,8,13H,3,7,12H2,1H3
InChIKeyBRPFMFWESHYZMO-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.14
Rot. Bonds3

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

3-[4-(methylamino)but-1-ynyl]-4-nitroaniline (PubChem CID 170464665) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-[4-(methylamino)but-1-ynyl]-4-nitroaniline.

Molecular Properties

Compound Name3-[4-(methylamino)but-1-ynyl]-4-nitroaniline
PubChem CID170464665
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Name3-[4-(methylamino)but-1-ynyl]-4-nitroaniline
SMILESCNCCC#Cc1cc(N)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O2/c1-13-7-3-2-4-9-8-10(12)5-6-11(9)14(15)16/h5-6,8,13H,3,7,12H2,1H3
InChIKeyBRPFMFWESHYZMO-UHFFFAOYSA-N
XLogP1.14
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.14
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[4-(methylamino)but-1-ynyl]-4-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

4-(5-methoxy-2-nitrophenyl)-N-methylbut-3-yn-1-amine
CID 170465436
3-(4-chlorobut-1-ynyl)-4-nitroaniline
CID 170468082
4-[4-(methylamino)but-1-ynyl]-3-nitrobenzaldehyde
CID 170464992
2-[4-(methylamino)but-1-ynyl]-4-nitrophenol
CID 170464779
5-amino-2-nitrobenzonitrile
CID 53400683
3-[4-(methylamino)but-1-enyl]-4-nitroaniline
CID 170496098
6-[4-(methylamino)but-1-ynyl]naphthalen-2-amine
CID 170465057
3-N-methyl-4-nitrobenzene-1,3-diamine
CID 54558907
benzyl N-[4-(5-methoxy-2-nitrophenyl)but-3-ynyl]carbamate
CID 170463672
6-[4-(methylamino)but-1-ynyl]-3-nitro-1H-quinolin-4-one
CID 170465298
4-(5-methyl-2-nitrophenyl)but-3-ynamide
CID 170474167
1-methyl-4-[4-(methylamino)but-1-ynyl]pyrazol-5-amine
CID 170463812

Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylamino)but-1-ynyl]-4-nitroaniline?
The IUPAC name of 3-[4-(methylamino)but-1-ynyl]-4-nitroaniline (CID 170464665) is 3-[4-(methylamino)but-1-ynyl]-4-nitroaniline.
What is the SMILES notation for 3-[4-(methylamino)but-1-ynyl]-4-nitroaniline?
The canonical SMILES for 3-[4-(methylamino)but-1-ynyl]-4-nitroaniline is CNCCC#Cc1cc(N)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[4-(methylamino)but-1-ynyl]-4-nitroaniline?
The InChIKey is BRPFMFWESHYZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-13-7-3-2-4-9-8-10(12)5-6-11(9)14(15)16/h5-6,8,13H,3,7,12H2,1H3.
What are the key properties of 3-[4-(methylamino)but-1-ynyl]-4-nitroaniline?
3-[4-(methylamino)but-1-ynyl]-4-nitroaniline has a molecular weight of 219.24 g/mol, XLogP of 1.14, 3 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-ynyl]-4-nitroaniline is sourced from PubChem (CID 170464665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).