1-(4-nitrophenyl)-2-[(4-nitrophenyl)methyl]pent-4-yn-2-amine

C18H17N3O4 — CID 175913187

IUPAC1-(4-nitrophenyl)-2-[(4-nitrophenyl)methyl]pent-4-yn-2-amine
SMILESC#CCC(N)(Cc1ccc([N+](=O)[O-])cc1)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O4/c1-2-11-18(19,12-14-3-7-16(8-4-14)20(22)23)13-15-5-9-17(10-6-15)21(24)25/h1,3-10H,11-13,19H2
InChIKeyCRSKNWPSZPHNEA-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.01
Rot. Bonds7

About 1-(4-nitrophenyl)-2-[(4-nitrophenyl)methyl]pent-4-yn-2-amine

1-(4-nitrophenyl)-2-[(4-nitrophenyl)methyl]pent-4-yn-2-amine (PubChem CID 175913187) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 1-(4-nitrophenyl)-2-[(4-nitrophenyl)methyl]pent-4-yn-2-amine.

Molecular Properties

Compound Name1-(4-nitrophenyl)-2-[(4-nitrophenyl)methyl]pent-4-yn-2-amine
PubChem CID175913187
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC Name1-(4-nitrophenyl)-2-[(4-nitrophenyl)methyl]pent-4-yn-2-amine
SMILESC#CCC(N)(Cc1ccc([N+](=O)[O-])cc1)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H17N3O4/c1-2-11-18(19,12-14-3-7-16(8-4-14)20(22)23)13-15-5-9-17(10-6-15)21(24)25/h1,3-10H,11-13,19H2
InChIKeyCRSKNWPSZPHNEA-UHFFFAOYSA-N
XLogP3.01
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(4-nitrophenyl)-2-[(4-nitrophenyl)methyl]pent-4-yn-2-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

2-methyl-1-(4-nitrophenyl)but-3-yn-2-ol
CID 23345638
N-[(4-nitrophenyl)methyl]but-3-yn-1-amine
CID 63656454
1,4-bis[(4-nitrophenyl)methylsulfanylmethyl]benzene
CID 10365975
1-nitro-2-(4-nitrophenyl)ethanamine
CID 87584339
1-nitro-4-[3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propyl]benzene
CID 139245825
2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid
CID 70416180
1-(4-nitrophenyl)-N-prop-2-ynylmethanesulfonamide
CID 58956310
1,1-dibromo-2-(4-nitrophenyl)ethanesulfinic acid
CID 66789486
2-[(4-nitrophenyl)methyl]-2-(3,3,3-trifluoropropyl)propanedinitrile
CID 22235017
dimethyl-[(4-nitrophenyl)methyl]stibane
CID 87343420
1-(2,3-dibromo-2-methylbutyl)-4-nitrobenzene
CID 121221221
azane;1-ethyl-4-nitrobenzene
CID 19043225

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenyl)-2-[(4-nitrophenyl)methyl]pent-4-yn-2-amine?
The IUPAC name of 1-(4-nitrophenyl)-2-[(4-nitrophenyl)methyl]pent-4-yn-2-amine (CID 175913187) is 1-(4-nitrophenyl)-2-[(4-nitrophenyl)methyl]pent-4-yn-2-amine.
What is the SMILES notation for 1-(4-nitrophenyl)-2-[(4-nitrophenyl)methyl]pent-4-yn-2-amine?
The canonical SMILES for 1-(4-nitrophenyl)-2-[(4-nitrophenyl)methyl]pent-4-yn-2-amine is C#CCC(N)(Cc1ccc([N+](=O)[O-])cc1)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)-2-[(4-nitrophenyl)methyl]pent-4-yn-2-amine?
The InChIKey is CRSKNWPSZPHNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-2-11-18(19,12-14-3-7-16(8-4-14)20(22)23)13-15-5-9-17(10-6-15)21(24)25/h1,3-10H,11-13,19H2.
What are the key properties of 1-(4-nitrophenyl)-2-[(4-nitrophenyl)methyl]pent-4-yn-2-amine?
1-(4-nitrophenyl)-2-[(4-nitrophenyl)methyl]pent-4-yn-2-amine has a molecular weight of 339.35 g/mol, XLogP of 3.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)-2-[(4-nitrophenyl)methyl]pent-4-yn-2-amine is sourced from PubChem (CID 175913187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).