4-(5-methoxy-2-nitrophenyl)-N-methylbut-3-yn-1-amine

C12H14N2O3 — CID 170465436

IUPAC4-(5-methoxy-2-nitrophenyl)-N-methylbut-3-yn-1-amine
SMILESCNCCC#Cc1cc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O3/c1-13-8-4-3-5-10-9-11(17-2)6-7-12(10)14(15)16/h6-7,9,13H,4,8H2,1-2H3
InChIKeyWJMTWFXHJULNDC-UHFFFAOYSA-N
MW234.25 g/mol
LogP1.56
Rot. Bonds4

About 4-(5-methoxy-2-nitrophenyl)-N-methylbut-3-yn-1-amine

4-(5-methoxy-2-nitrophenyl)-N-methylbut-3-yn-1-amine (PubChem CID 170465436) has the molecular formula C12H14N2O3 and a molecular weight of 234.25 g/mol. Its IUPAC name is 4-(5-methoxy-2-nitrophenyl)-N-methylbut-3-yn-1-amine.

Molecular Properties

Compound Name4-(5-methoxy-2-nitrophenyl)-N-methylbut-3-yn-1-amine
PubChem CID170465436
Molecular FormulaC12H14N2O3
Molecular Weight234.25 g/mol
Exact Mass234.10
IUPAC Name4-(5-methoxy-2-nitrophenyl)-N-methylbut-3-yn-1-amine
SMILESCNCCC#Cc1cc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O3/c1-13-8-4-3-5-10-9-11(17-2)6-7-12(10)14(15)16/h6-7,9,13H,4,8H2,1-2H3
InChIKeyWJMTWFXHJULNDC-UHFFFAOYSA-N
XLogP1.56
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.25
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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'}

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Related Compounds

3-[4-(methylamino)but-1-ynyl]-4-nitroaniline
CID 170464665
benzyl N-[4-(5-methoxy-2-nitrophenyl)but-3-ynyl]carbamate
CID 170463672
4-[4-(methylamino)but-1-ynyl]-3-nitrobenzaldehyde
CID 170464992
4-methoxy-2-(5-methoxy-2-nitrophenyl)-1-nitrobenzene
CID 12582438
3-(4-methoxy-2-nitrophenoxy)-N-methylpropan-1-amine
CID 29015972
2-[4-(methylamino)but-1-ynyl]-4-nitrophenol
CID 170464779
ethane;2-ethyl-4-methoxy-1-nitrobenzene
CID 176687552
2-(4-chlorobut-1-ynyl)-4-methoxy-6-nitroaniline
CID 170468578
9H-fluoren-9-ylmethyl N-[4-(4-methoxy-2-nitrophenyl)but-3-ynyl]carbamate
CID 170461436
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
4-(2-methoxyphenyl)-N-methylbut-3-yn-1-amine
CID 170463916
5-methoxy-N-(5-methylhexyl)-2-nitroaniline
CID 115326188

Frequently Asked Questions

What is the IUPAC name of 4-(5-methoxy-2-nitrophenyl)-N-methylbut-3-yn-1-amine?
The IUPAC name of 4-(5-methoxy-2-nitrophenyl)-N-methylbut-3-yn-1-amine (CID 170465436) is 4-(5-methoxy-2-nitrophenyl)-N-methylbut-3-yn-1-amine.
What is the SMILES notation for 4-(5-methoxy-2-nitrophenyl)-N-methylbut-3-yn-1-amine?
The canonical SMILES for 4-(5-methoxy-2-nitrophenyl)-N-methylbut-3-yn-1-amine is CNCCC#Cc1cc(OC)ccc1[N+](=O)[O-].
What is the InChIKey of 4-(5-methoxy-2-nitrophenyl)-N-methylbut-3-yn-1-amine?
The InChIKey is WJMTWFXHJULNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O3/c1-13-8-4-3-5-10-9-11(17-2)6-7-12(10)14(15)16/h6-7,9,13H,4,8H2,1-2H3.
What are the key properties of 4-(5-methoxy-2-nitrophenyl)-N-methylbut-3-yn-1-amine?
4-(5-methoxy-2-nitrophenyl)-N-methylbut-3-yn-1-amine has a molecular weight of 234.25 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methoxy-2-nitrophenyl)-N-methylbut-3-yn-1-amine is sourced from PubChem (CID 170465436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).