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

C12H14N2O2 — CID 104806773

IUPACN-[(3-nitrophenyl)methyl]pent-3-yn-1-amine
SMILESCC#CCCNCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O2/c1-2-3-4-8-13-10-11-6-5-7-12(9-11)14(15)16/h5-7,9,13H,4,8,10H2,1H3
InChIKeyYRGXVJGKMCWKMV-UHFFFAOYSA-N
MW218.26 g/mol
LogP2.10
Rot. Bonds5

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

N-[(3-nitrophenyl)methyl]pent-3-yn-1-amine (PubChem CID 104806773) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]pent-3-yn-1-amine.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]pent-3-yn-1-amine
PubChem CID104806773
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC NameN-[(3-nitrophenyl)methyl]pent-3-yn-1-amine
SMILESCC#CCCNCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C12H14N2O2/c1-2-3-4-8-13-10-11-6-5-7-12(9-11)14(15)16/h5-7,9,13H,4,8,10H2,1H3
InChIKeyYRGXVJGKMCWKMV-UHFFFAOYSA-N
XLogP2.10
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 52.10
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'}

Analyze N-[(3-nitrophenyl)methyl]pent-3-yn-1-amine 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-[(3-nitrophenyl)methyl]pent-4-yn-1-amine
CID 115656507
N-[(3-methoxy-5-nitrophenyl)methyl]pent-3-yn-1-amine
CID 116643816
N-[(3-nitrophenyl)methyl]hex-5-yn-1-amine
CID 75379599
3-ethylsulfonyl-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 65092733
N'-[(3-nitrophenyl)methyl]butane-1,4-diamine
CID 60893430
N,N-dimethyl-2-[(3-nitrophenyl)methylamino]ethanesulfonamide
CID 106335309
3-methylsulfanyl-N-[(3-nitrophenyl)methyl]butan-1-amine
CID 115604358
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
2-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine
CID 2063812
2-(4-methoxyphenoxy)-N-[(3-nitrophenyl)methyl]ethanamine
CID 51244377
N'-cyclopropyl-N'-methyl-N-[(3-nitrophenyl)methyl]ethane-1,2-diamine
CID 62976814
2-methyl-N-[(3-nitrophenyl)methyl]prop-2-en-1-amine
CID 62504529

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methyl]pent-3-yn-1-amine?
The IUPAC name of N-[(3-nitrophenyl)methyl]pent-3-yn-1-amine (CID 104806773) is N-[(3-nitrophenyl)methyl]pent-3-yn-1-amine.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]pent-3-yn-1-amine?
The canonical SMILES for N-[(3-nitrophenyl)methyl]pent-3-yn-1-amine is CC#CCCNCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-nitrophenyl)methyl]pent-3-yn-1-amine?
The InChIKey is YRGXVJGKMCWKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-2-3-4-8-13-10-11-6-5-7-12(9-11)14(15)16/h5-7,9,13H,4,8,10H2,1H3.
What are the key properties of N-[(3-nitrophenyl)methyl]pent-3-yn-1-amine?
N-[(3-nitrophenyl)methyl]pent-3-yn-1-amine has a molecular weight of 218.26 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]pent-3-yn-1-amine is sourced from PubChem (CID 104806773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).