N,N-dimethyl-6-(4-nitrophenyl)hex-5-yn-1-amine;ethane

C16H24N2O2 — CID 144651559

IUPACN,N-dimethyl-6-(4-nitrophenyl)hex-5-yn-1-amine;ethane
SMILESCC.CN(C)CCCCC#Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O2.C2H6/c1-15(2)12-6-4-3-5-7-13-8-10-14(11-9-13)16(17)18;1-2/h8-11H,3-4,6,12H2,1-2H3;1-2H3
InChIKeyGTVXNSSZKHWIMN-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.70
Rot. Bonds5

About N,N-dimethyl-6-(4-nitrophenyl)hex-5-yn-1-amine;ethane

N,N-dimethyl-6-(4-nitrophenyl)hex-5-yn-1-amine;ethane (PubChem CID 144651559) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is N,N-dimethyl-6-(4-nitrophenyl)hex-5-yn-1-amine;ethane.

Molecular Properties

Compound NameN,N-dimethyl-6-(4-nitrophenyl)hex-5-yn-1-amine;ethane
PubChem CID144651559
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC NameN,N-dimethyl-6-(4-nitrophenyl)hex-5-yn-1-amine;ethane
SMILESCC.CN(C)CCCCC#Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C14H18N2O2.C2H6/c1-15(2)12-6-4-3-5-7-13-8-10-14(11-9-13)16(17)18;1-2/h8-11H,3-4,6,12H2,1-2H3;1-2H3
InChIKeyGTVXNSSZKHWIMN-UHFFFAOYSA-N
XLogP3.70
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.70
H-Bond Donors ≤ 50
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,N-dimethyl-6-(4-nitrophenyl)hex-5-yn-1-amine;ethane 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

6-(4-nitrophenyl)hex-5-yn-1-ol
CID 11218263
6-(4-nitrophenyl)hex-5-ynylazanium chloride
CID 121013113
5-(4-nitrophenyl)pent-4-ynoic acid
CID 91875114
N-[6-(4-nitrophenyl)hex-5-ynylidene]hydroxylamine
CID 75041346
1-nitro-4-[2-(4-nitrophenyl)ethynyl]benzene
CID 622663
1-(3-chloroprop-1-ynyl)-4-nitrobenzene
CID 91875200
5-(4-nitrophenyl)pent-4-yn-2-ol
CID 10910665
tert-butyl-dimethyl-[4-(4-nitrophenyl)but-3-ynoxy]silane
CID 134112604
4-(4-nitrophenyl)but-3-ynoic acid
CID 91875083
tert-butyl 2-[4-[4-(4-nitrophenyl)phenyl]but-3-ynoxy]acetate
CID 162513420
trimethyl-[2-(4-nitrophenyl)ethynyl]stannane
CID 11467485
N-[3-(dimethylamino)propyl]-N-methyl-2-(4-nitrophenyl)acetamide
CID 69063860

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-6-(4-nitrophenyl)hex-5-yn-1-amine;ethane?
The IUPAC name of N,N-dimethyl-6-(4-nitrophenyl)hex-5-yn-1-amine;ethane (CID 144651559) is N,N-dimethyl-6-(4-nitrophenyl)hex-5-yn-1-amine;ethane.
What is the SMILES notation for N,N-dimethyl-6-(4-nitrophenyl)hex-5-yn-1-amine;ethane?
The canonical SMILES for N,N-dimethyl-6-(4-nitrophenyl)hex-5-yn-1-amine;ethane is CC.CN(C)CCCCC#Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N,N-dimethyl-6-(4-nitrophenyl)hex-5-yn-1-amine;ethane?
The InChIKey is GTVXNSSZKHWIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2.C2H6/c1-15(2)12-6-4-3-5-7-13-8-10-14(11-9-13)16(17)18;1-2/h8-11H,3-4,6,12H2,1-2H3;1-2H3.
What are the key properties of N,N-dimethyl-6-(4-nitrophenyl)hex-5-yn-1-amine;ethane?
N,N-dimethyl-6-(4-nitrophenyl)hex-5-yn-1-amine;ethane has a molecular weight of 276.38 g/mol, XLogP of 3.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-6-(4-nitrophenyl)hex-5-yn-1-amine;ethane is sourced from PubChem (CID 144651559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).