1-(2,5-dichloro-4-methoxyphenyl)pent-1-yn-3-amine

C12H13Cl2NO — CID 106226432

IUPAC1-(2,5-dichloro-4-methoxyphenyl)pent-1-yn-3-amine
SMILESCCC(N)C#Cc1cc(Cl)c(OC)cc1Cl
InChIInChI=1S/C12H13Cl2NO/c1-3-9(15)5-4-8-6-11(14)12(16-2)7-10(8)13/h6-7,9H,3,15H2,1-2H3
InChIKeyKGUJONRDLIYCKW-UHFFFAOYSA-N
MW258.15 g/mol
LogP3.09
Rot. Bonds2

About 1-(2,5-dichloro-4-methoxyphenyl)pent-1-yn-3-amine

1-(2,5-dichloro-4-methoxyphenyl)pent-1-yn-3-amine (PubChem CID 106226432) has the molecular formula C12H13Cl2NO and a molecular weight of 258.15 g/mol. Its IUPAC name is 1-(2,5-dichloro-4-methoxyphenyl)pent-1-yn-3-amine.

Molecular Properties

Compound Name1-(2,5-dichloro-4-methoxyphenyl)pent-1-yn-3-amine
PubChem CID106226432
Molecular FormulaC12H13Cl2NO
Molecular Weight258.15 g/mol
Exact Mass257.04
IUPAC Name1-(2,5-dichloro-4-methoxyphenyl)pent-1-yn-3-amine
SMILESCCC(N)C#Cc1cc(Cl)c(OC)cc1Cl
InChIInChI=1S/C12H13Cl2NO/c1-3-9(15)5-4-8-6-11(14)12(16-2)7-10(8)13/h6-7,9H,3,15H2,1-2H3
InChIKeyKGUJONRDLIYCKW-UHFFFAOYSA-N
XLogP3.09
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4-dimethoxyphenyl)pent-1-yn-3-amine
CID 106225703
1-(2-chloro-5-fluorophenyl)hex-1-yn-3-amine
CID 106226109
1-(2,6-difluoro-4-methoxyphenyl)pent-1-yn-3-amine
CID 106226309
1-(4-chloro-2,5-dimethoxyphenyl)propan-1-ol
CID 82268059
1-chloro-4-ethyl-2,5-dimethoxybenzene
CID 71132798
(1R)-1-(4-chloro-3-methoxyphenyl)pentan-1-amine;hydrochloride
CID 171211117
1-(2,5-dichloro-4-methoxyphenyl)heptan-1-amine
CID 114752658
1-(4-chloro-3-methoxyphenyl)decan-1-amine
CID 105006970
2-amino-1-(4-chloro-2,5-dimethoxyphenyl)butane-1,4-diol
CID 83943166
(1R)-1-(4-chloro-3-methoxyphenyl)hexan-1-amine;hydrochloride
CID 171211119
(3S)-3-amino-3-(4-chloro-3-methoxyphenyl)propanenitrile;hydrochloride
CID 171260112
(1S)-1-(4-chloro-3-methoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171230706

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichloro-4-methoxyphenyl)pent-1-yn-3-amine?
The IUPAC name of 1-(2,5-dichloro-4-methoxyphenyl)pent-1-yn-3-amine (CID 106226432) is 1-(2,5-dichloro-4-methoxyphenyl)pent-1-yn-3-amine.
What is the SMILES notation for 1-(2,5-dichloro-4-methoxyphenyl)pent-1-yn-3-amine?
The canonical SMILES for 1-(2,5-dichloro-4-methoxyphenyl)pent-1-yn-3-amine is CCC(N)C#Cc1cc(Cl)c(OC)cc1Cl.
What is the InChIKey of 1-(2,5-dichloro-4-methoxyphenyl)pent-1-yn-3-amine?
The InChIKey is KGUJONRDLIYCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO/c1-3-9(15)5-4-8-6-11(14)12(16-2)7-10(8)13/h6-7,9H,3,15H2,1-2H3.
What are the key properties of 1-(2,5-dichloro-4-methoxyphenyl)pent-1-yn-3-amine?
1-(2,5-dichloro-4-methoxyphenyl)pent-1-yn-3-amine has a molecular weight of 258.15 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichloro-4-methoxyphenyl)pent-1-yn-3-amine is sourced from PubChem (CID 106226432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).