N-but-3-ynyl-1-(4-chlorophenyl)ethane-1,2-diamine

C12H15ClN2 — CID 116641154

IUPACN-but-3-ynyl-1-(4-chlorophenyl)ethane-1,2-diamine
SMILESC#CCCNC(CN)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2/c1-2-3-8-15-12(9-14)10-4-6-11(13)7-5-10/h1,4-7,12,15H,3,8-9,14H2
InChIKeyJFEJKEZTSQEUCN-UHFFFAOYSA-N
MW222.72 g/mol
LogP1.95
Rot. Bonds5

About N-but-3-ynyl-1-(4-chlorophenyl)ethane-1,2-diamine

N-but-3-ynyl-1-(4-chlorophenyl)ethane-1,2-diamine (PubChem CID 116641154) has the molecular formula C12H15ClN2 and a molecular weight of 222.72 g/mol. Its IUPAC name is N-but-3-ynyl-1-(4-chlorophenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-but-3-ynyl-1-(4-chlorophenyl)ethane-1,2-diamine
PubChem CID116641154
Molecular FormulaC12H15ClN2
Molecular Weight222.72 g/mol
Exact Mass222.09
IUPAC NameN-but-3-ynyl-1-(4-chlorophenyl)ethane-1,2-diamine
SMILESC#CCCNC(CN)c1ccc(Cl)cc1
InChIInChI=1S/C12H15ClN2/c1-2-3-8-15-12(9-14)10-4-6-11(13)7-5-10/h1,4-7,12,15H,3,8-9,14H2
InChIKeyJFEJKEZTSQEUCN-UHFFFAOYSA-N
XLogP1.95
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.72
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-but-3-ynyl-1-(4-phenylphenyl)ethane-1,2-diamine
CID 116641279
N-but-3-ynyl-1-(3-chloro-4-methoxyphenyl)ethane-1,2-diamine
CID 116641174
N-but-3-ynyl-1-(7-chloro-1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 116641326
N-but-3-ynyl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine
CID 116641197
N'-[1-(4-chlorophenyl)butyl]ethane-1,2-diamine
CID 60888732
N-(1-phenylpropyl)but-3-yn-1-amine
CID 63654885
N-[1-(4-chlorophenyl)propyl]pent-3-yn-1-amine
CID 104758049
N-[1-(4-chlorophenyl)ethyl]hex-5-yn-1-amine
CID 115693981
1-(4-chlorophenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine
CID 113348660
1-(3-chlorophenyl)-N-pent-3-ynylethane-1,2-diamine
CID 116643330
1-(4-methylsulfanylphenyl)-N-pent-3-ynylethane-1,2-diamine
CID 116643336
N-(4-chlorophenyl)-1-pyridin-4-ylethane-1,2-diamine
CID 82131042

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-1-(4-chlorophenyl)ethane-1,2-diamine?
The IUPAC name of N-but-3-ynyl-1-(4-chlorophenyl)ethane-1,2-diamine (CID 116641154) is N-but-3-ynyl-1-(4-chlorophenyl)ethane-1,2-diamine.
What is the SMILES notation for N-but-3-ynyl-1-(4-chlorophenyl)ethane-1,2-diamine?
The canonical SMILES for N-but-3-ynyl-1-(4-chlorophenyl)ethane-1,2-diamine is C#CCCNC(CN)c1ccc(Cl)cc1.
What is the InChIKey of N-but-3-ynyl-1-(4-chlorophenyl)ethane-1,2-diamine?
The InChIKey is JFEJKEZTSQEUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2/c1-2-3-8-15-12(9-14)10-4-6-11(13)7-5-10/h1,4-7,12,15H,3,8-9,14H2.
What are the key properties of N-but-3-ynyl-1-(4-chlorophenyl)ethane-1,2-diamine?
N-but-3-ynyl-1-(4-chlorophenyl)ethane-1,2-diamine has a molecular weight of 222.72 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-1-(4-chlorophenyl)ethane-1,2-diamine is sourced from PubChem (CID 116641154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).