N-[(4-nitrophenyl)methyl]but-3-yn-1-amine

C11H12N2O2 — CID 63656454

IUPACN-[(4-nitrophenyl)methyl]but-3-yn-1-amine
SMILESC#CCCNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O2/c1-2-3-8-12-9-10-4-6-11(7-5-10)13(14)15/h1,4-7,12H,3,8-9H2
InChIKeyCXYRJIFNJOYEMN-UHFFFAOYSA-N
MW204.23 g/mol
LogP1.71
Rot. Bonds5

About N-[(4-nitrophenyl)methyl]but-3-yn-1-amine

N-[(4-nitrophenyl)methyl]but-3-yn-1-amine (PubChem CID 63656454) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is N-[(4-nitrophenyl)methyl]but-3-yn-1-amine.

Molecular Properties

Compound NameN-[(4-nitrophenyl)methyl]but-3-yn-1-amine
PubChem CID63656454
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC NameN-[(4-nitrophenyl)methyl]but-3-yn-1-amine
SMILESC#CCCNCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H12N2O2/c1-2-3-8-12-9-10-4-6-11(7-5-10)13(14)15/h1,4-7,12H,3,8-9H2
InChIKeyCXYRJIFNJOYEMN-UHFFFAOYSA-N
XLogP1.71
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N'-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 57030248
N',N'-dimethyl-N-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 4721334
N-[(3-nitrophenyl)methyl]pent-4-yn-1-amine
CID 115656507
4-[(4-nitrophenyl)methylamino]butanamide
CID 60865200
2-(4-chlorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;hydrochloride
CID 17208597
1-(4-methylphenyl)-N-[(4-nitrophenyl)methyl]methanamine;hydrochloride
CID 17332527
N-[(3-nitrophenyl)methyl]hex-5-yn-1-amine
CID 75379599
1-(4-nitrophenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrochloride
CID 17293373
2,2-dimethyl-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 61167196
3-[(4-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 28654790
N-[(4-bromo-3-nitrophenyl)methyl]pent-4-yn-1-amine
CID 113243563
N-[(2-nitrophenyl)methyl]but-3-yn-1-amine
CID 63656664

Frequently Asked Questions

What is the IUPAC name of N-[(4-nitrophenyl)methyl]but-3-yn-1-amine?
The IUPAC name of N-[(4-nitrophenyl)methyl]but-3-yn-1-amine (CID 63656454) is N-[(4-nitrophenyl)methyl]but-3-yn-1-amine.
What is the SMILES notation for N-[(4-nitrophenyl)methyl]but-3-yn-1-amine?
The canonical SMILES for N-[(4-nitrophenyl)methyl]but-3-yn-1-amine is C#CCCNCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[(4-nitrophenyl)methyl]but-3-yn-1-amine?
The InChIKey is CXYRJIFNJOYEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-2-3-8-12-9-10-4-6-11(7-5-10)13(14)15/h1,4-7,12H,3,8-9H2.
What are the key properties of N-[(4-nitrophenyl)methyl]but-3-yn-1-amine?
N-[(4-nitrophenyl)methyl]but-3-yn-1-amine has a molecular weight of 204.23 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitrophenyl)methyl]but-3-yn-1-amine is sourced from PubChem (CID 63656454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).