N-but-3-yn-2-yl-1-(2,6-dichlorophenyl)ethane-1,2-diamine

C12H14Cl2N2 — CID 114416192

IUPACN-but-3-yn-2-yl-1-(2,6-dichlorophenyl)ethane-1,2-diamine
SMILESC#CC(C)NC(CN)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H14Cl2N2/c1-3-8(2)16-11(7-15)12-9(13)5-4-6-10(12)14/h1,4-6,8,11,16H,7,15H2,2H3
InChIKeyDUYXQPFRJMJELU-UHFFFAOYSA-N
MW257.16 g/mol
LogP2.60
Rot. Bonds4

About N-but-3-yn-2-yl-1-(2,6-dichlorophenyl)ethane-1,2-diamine

N-but-3-yn-2-yl-1-(2,6-dichlorophenyl)ethane-1,2-diamine (PubChem CID 114416192) has the molecular formula C12H14Cl2N2 and a molecular weight of 257.16 g/mol. Its IUPAC name is N-but-3-yn-2-yl-1-(2,6-dichlorophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-but-3-yn-2-yl-1-(2,6-dichlorophenyl)ethane-1,2-diamine
PubChem CID114416192
Molecular FormulaC12H14Cl2N2
Molecular Weight257.16 g/mol
Exact Mass256.05
IUPAC NameN-but-3-yn-2-yl-1-(2,6-dichlorophenyl)ethane-1,2-diamine
SMILESC#CC(C)NC(CN)c1c(Cl)cccc1Cl
InChIInChI=1S/C12H14Cl2N2/c1-3-8(2)16-11(7-15)12-9(13)5-4-6-10(12)14/h1,4-6,8,11,16H,7,15H2,2H3
InChIKeyDUYXQPFRJMJELU-UHFFFAOYSA-N
XLogP2.60
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.16
LogP ≤ 52.60
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

3-[[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]amino]-2-methylbutan-1-ol
CID 113484777
N-but-3-yn-2-yl-1-(2,4,6-trimethoxyphenyl)ethane-1,2-diamine
CID 114415989
N-but-3-yn-2-yl-1-(3,5-dimethylphenyl)ethane-1,2-diamine
CID 114415987
N-but-3-yn-2-yl-1-pyrimidin-4-ylethane-1,2-diamine
CID 114416155
1-(2-chloro-6-fluorophenyl)-N-ethylethane-1,2-diamine
CID 62066046
N-[1-(2,6-dichloro-3-fluorophenyl)ethyl]but-3-yn-2-amine
CID 114415090
1-(2,6-dichlorophenyl)-N-prop-2-ynylpropan-1-amine
CID 115707001
2-N-but-3-yn-2-ylpropane-1,2-diamine
CID 114415976
1-(2-chloro-6-fluorophenyl)-N-(2-chlorophenyl)ethane-1,2-diamine
CID 65378133
1-(2-chlorophenyl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine
CID 102912678
2-[1-(2-chloro-6-fluorophenyl)ethyl]propane-1,3-diamine
CID 83925233
1-(2,6-dichlorophenyl)-N-ethylbut-3-yn-1-amine
CID 114977066

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-1-(2,6-dichlorophenyl)ethane-1,2-diamine?
The IUPAC name of N-but-3-yn-2-yl-1-(2,6-dichlorophenyl)ethane-1,2-diamine (CID 114416192) is N-but-3-yn-2-yl-1-(2,6-dichlorophenyl)ethane-1,2-diamine.
What is the SMILES notation for N-but-3-yn-2-yl-1-(2,6-dichlorophenyl)ethane-1,2-diamine?
The canonical SMILES for N-but-3-yn-2-yl-1-(2,6-dichlorophenyl)ethane-1,2-diamine is C#CC(C)NC(CN)c1c(Cl)cccc1Cl.
What is the InChIKey of N-but-3-yn-2-yl-1-(2,6-dichlorophenyl)ethane-1,2-diamine?
The InChIKey is DUYXQPFRJMJELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2/c1-3-8(2)16-11(7-15)12-9(13)5-4-6-10(12)14/h1,4-6,8,11,16H,7,15H2,2H3.
What are the key properties of N-but-3-yn-2-yl-1-(2,6-dichlorophenyl)ethane-1,2-diamine?
N-but-3-yn-2-yl-1-(2,6-dichlorophenyl)ethane-1,2-diamine has a molecular weight of 257.16 g/mol, XLogP of 2.60, 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-(2,6-dichlorophenyl)ethane-1,2-diamine is sourced from PubChem (CID 114416192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).