N-but-3-yn-2-yl-1-(3,5-dimethylphenyl)ethane-1,2-diamine

C14H20N2 — CID 114415987

IUPACN-but-3-yn-2-yl-1-(3,5-dimethylphenyl)ethane-1,2-diamine
SMILESC#CC(C)NC(CN)c1cc(C)cc(C)c1
InChIInChI=1S/C14H20N2/c1-5-12(4)16-14(9-15)13-7-10(2)6-11(3)8-13/h1,6-8,12,14,16H,9,15H2,2-4H3
InChIKeyPQEXLPCBAUBKEV-UHFFFAOYSA-N
MW216.33 g/mol
LogP1.91
Rot. Bonds4

About N-but-3-yn-2-yl-1-(3,5-dimethylphenyl)ethane-1,2-diamine

N-but-3-yn-2-yl-1-(3,5-dimethylphenyl)ethane-1,2-diamine (PubChem CID 114415987) has the molecular formula C14H20N2 and a molecular weight of 216.33 g/mol. Its IUPAC name is N-but-3-yn-2-yl-1-(3,5-dimethylphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-but-3-yn-2-yl-1-(3,5-dimethylphenyl)ethane-1,2-diamine
PubChem CID114415987
Molecular FormulaC14H20N2
Molecular Weight216.33 g/mol
Exact Mass216.16
IUPAC NameN-but-3-yn-2-yl-1-(3,5-dimethylphenyl)ethane-1,2-diamine
SMILESC#CC(C)NC(CN)c1cc(C)cc(C)c1
InChIInChI=1S/C14H20N2/c1-5-12(4)16-14(9-15)13-7-10(2)6-11(3)8-13/h1,6-8,12,14,16H,9,15H2,2-4H3
InChIKeyPQEXLPCBAUBKEV-UHFFFAOYSA-N
XLogP1.91
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dimethylphenyl)-N-hex-1-yn-3-ylethane-1,2-diamine
CID 106228296
N-but-3-yn-2-yl-1-(2,5-dimethylthiophen-3-yl)ethane-1,2-diamine
CID 114415852
N-but-3-yn-2-yl-1-(2,6-dichlorophenyl)ethane-1,2-diamine
CID 114416192
N-but-3-yn-2-yl-1-(2,4,6-trimethoxyphenyl)ethane-1,2-diamine
CID 114415989
N-but-3-yn-2-yl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine
CID 114416097
2-N-but-3-yn-2-ylpropane-1,2-diamine
CID 114415976
2-(3,5-dimethylphenyl)propan-1-amine
CID 79003874
N-but-3-yn-2-yl-1-pyrimidin-4-ylethane-1,2-diamine
CID 114416155
N-[1-(2,4,6-trimethylphenyl)ethyl]but-3-yn-2-amine
CID 114415108
1-(3,5-dimethylphenyl)prop-2-ynylhydrazine
CID 105315594
1-(3,5-dimethylphenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine
CID 114616122
N-[1-(3,5-dimethylphenyl)ethyl]hex-5-yn-3-amine
CID 115723530

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-1-(3,5-dimethylphenyl)ethane-1,2-diamine?
The IUPAC name of N-but-3-yn-2-yl-1-(3,5-dimethylphenyl)ethane-1,2-diamine (CID 114415987) is N-but-3-yn-2-yl-1-(3,5-dimethylphenyl)ethane-1,2-diamine.
What is the SMILES notation for N-but-3-yn-2-yl-1-(3,5-dimethylphenyl)ethane-1,2-diamine?
The canonical SMILES for N-but-3-yn-2-yl-1-(3,5-dimethylphenyl)ethane-1,2-diamine is C#CC(C)NC(CN)c1cc(C)cc(C)c1.
What is the InChIKey of N-but-3-yn-2-yl-1-(3,5-dimethylphenyl)ethane-1,2-diamine?
The InChIKey is PQEXLPCBAUBKEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2/c1-5-12(4)16-14(9-15)13-7-10(2)6-11(3)8-13/h1,6-8,12,14,16H,9,15H2,2-4H3.
What are the key properties of N-but-3-yn-2-yl-1-(3,5-dimethylphenyl)ethane-1,2-diamine?
N-but-3-yn-2-yl-1-(3,5-dimethylphenyl)ethane-1,2-diamine has a molecular weight of 216.33 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-1-(3,5-dimethylphenyl)ethane-1,2-diamine is sourced from PubChem (CID 114415987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).