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

C13H17ClN2O — CID 116641174

IUPACN-but-3-ynyl-1-(3-chloro-4-methoxyphenyl)ethane-1,2-diamine
SMILESC#CCCNC(CN)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C13H17ClN2O/c1-3-4-7-16-12(9-15)10-5-6-13(17-2)11(14)8-10/h1,5-6,8,12,16H,4,7,9,15H2,2H3
InChIKeyJXDPWYPHZSLPFV-UHFFFAOYSA-N
MW252.74 g/mol
LogP1.96
Rot. Bonds6

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

N-but-3-ynyl-1-(3-chloro-4-methoxyphenyl)ethane-1,2-diamine (PubChem CID 116641174) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is N-but-3-ynyl-1-(3-chloro-4-methoxyphenyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-but-3-ynyl-1-(3-chloro-4-methoxyphenyl)ethane-1,2-diamine
PubChem CID116641174
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC NameN-but-3-ynyl-1-(3-chloro-4-methoxyphenyl)ethane-1,2-diamine
SMILESC#CCCNC(CN)c1ccc(OC)c(Cl)c1
InChIInChI=1S/C13H17ClN2O/c1-3-4-7-16-12(9-15)10-5-6-13(17-2)11(14)8-10/h1,5-6,8,12,16H,4,7,9,15H2,2H3
InChIKeyJXDPWYPHZSLPFV-UHFFFAOYSA-N
XLogP1.96
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-(3-chloro-4-methoxyphenyl)-N-propylethane-1,2-diamine
CID 65021451
N-but-3-ynyl-1-(4-chlorophenyl)ethane-1,2-diamine
CID 116641154
N-but-3-ynyl-1-[4-(difluoromethoxy)-3-ethoxyphenyl]ethane-1,2-diamine
CID 116641197
N-but-3-ynyl-1-(4-methoxynaphthalen-1-yl)ethane-1,2-diamine
CID 116641053
1-(3-chloro-4-methoxyphenyl)-N-cyclopentylethane-1,2-diamine
CID 65384153
2-(3-chloro-4-methoxyphenyl)propan-1-amine
CID 14579475
N-but-3-ynyl-1-(4-phenylphenyl)ethane-1,2-diamine
CID 116641279
N-but-3-ynyl-1-(7-chloro-1,3-benzodioxol-5-yl)ethane-1,2-diamine
CID 116641326
1-(3,4-dimethoxyphenyl)-N-ethylethane-1,2-diamine
CID 62066206
1-(3-chloro-4-methoxyphenyl)-N-methylbutan-1-amine
CID 43480902
(3-chloro-4-methoxyphenyl)-(3-chloro-4-methylphenyl)methanamine
CID 55162756
1-(4-methoxy-3-methylphenyl)pent-4-ynylhydrazine
CID 105258378

Frequently Asked Questions

What is the IUPAC name of N-but-3-ynyl-1-(3-chloro-4-methoxyphenyl)ethane-1,2-diamine?
The IUPAC name of N-but-3-ynyl-1-(3-chloro-4-methoxyphenyl)ethane-1,2-diamine (CID 116641174) is N-but-3-ynyl-1-(3-chloro-4-methoxyphenyl)ethane-1,2-diamine.
What is the SMILES notation for N-but-3-ynyl-1-(3-chloro-4-methoxyphenyl)ethane-1,2-diamine?
The canonical SMILES for N-but-3-ynyl-1-(3-chloro-4-methoxyphenyl)ethane-1,2-diamine is C#CCCNC(CN)c1ccc(OC)c(Cl)c1.
What is the InChIKey of N-but-3-ynyl-1-(3-chloro-4-methoxyphenyl)ethane-1,2-diamine?
The InChIKey is JXDPWYPHZSLPFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-3-4-7-16-12(9-15)10-5-6-13(17-2)11(14)8-10/h1,5-6,8,12,16H,4,7,9,15H2,2H3.
What are the key properties of N-but-3-ynyl-1-(3-chloro-4-methoxyphenyl)ethane-1,2-diamine?
N-but-3-ynyl-1-(3-chloro-4-methoxyphenyl)ethane-1,2-diamine has a molecular weight of 252.74 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-ynyl-1-(3-chloro-4-methoxyphenyl)ethane-1,2-diamine is sourced from PubChem (CID 116641174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).