1-(3-chloro-4,5-dimethoxyphenyl)pent-4-yn-1-amine

C13H16ClNO2 — CID 63655288

IUPAC1-(3-chloro-4,5-dimethoxyphenyl)pent-4-yn-1-amine
SMILESC#CCCC(N)c1cc(Cl)c(OC)c(OC)c1
InChIInChI=1S/C13H16ClNO2/c1-4-5-6-11(15)9-7-10(14)13(17-3)12(8-9)16-2/h1,7-8,11H,5-6,15H2,2-3H3
InChIKeyBYWFCSLRFNEFTI-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.77
Rot. Bonds5

About 1-(3-chloro-4,5-dimethoxyphenyl)pent-4-yn-1-amine

1-(3-chloro-4,5-dimethoxyphenyl)pent-4-yn-1-amine (PubChem CID 63655288) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 1-(3-chloro-4,5-dimethoxyphenyl)pent-4-yn-1-amine.

Molecular Properties

Compound Name1-(3-chloro-4,5-dimethoxyphenyl)pent-4-yn-1-amine
PubChem CID63655288
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name1-(3-chloro-4,5-dimethoxyphenyl)pent-4-yn-1-amine
SMILESC#CCCC(N)c1cc(Cl)c(OC)c(OC)c1
InChIInChI=1S/C13H16ClNO2/c1-4-5-6-11(15)9-7-10(14)13(17-3)12(8-9)16-2/h1,7-8,11H,5-6,15H2,2-3H3
InChIKeyBYWFCSLRFNEFTI-UHFFFAOYSA-N
XLogP2.77
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chloro-4,5-dimethoxyphenyl)-4-methylpentan-1-amine
CID 62601776
1-(3-chloro-4,5-dimethoxyphenyl)-4-methoxy-4-methylpentan-1-amine
CID 103035615
1-(3,5-dichloro-4-methoxyphenyl)butan-1-amine
CID 82550774
3-amino-3-(3-chloro-4,5-dimethoxyphenyl)propanoic acid
CID 170872581
1-(3-chloro-4,5-dimethoxyphenyl)-2-phenylethanamine
CID 60955928
(1R)-1-(3,4,5-trimethoxyphenyl)propane-1,3-diamine;hydrochloride
CID 171199597
1-(3-chloro-4,5-dimethoxyphenyl)-3-(1-methylimidazol-2-yl)propan-1-amine
CID 114530018
(3-chloro-4,5-dimethoxyphenyl)-(4-ethylphenyl)methanamine
CID 62542898
(1S)-4-methyl-1-(3,4,5-trimethoxyphenyl)pentan-1-amine
CID 171219160
1-(3-chloro-4,5-dimethoxyphenyl)-2-(3-fluorophenyl)ethanamine
CID 60955806
1-(3-methoxy-4-methylphenyl)hex-5-yn-1-amine
CID 105033862
1-(3,4,5-trimethoxyphenyl)butane-1,3-diamine
CID 116933323

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4,5-dimethoxyphenyl)pent-4-yn-1-amine?
The IUPAC name of 1-(3-chloro-4,5-dimethoxyphenyl)pent-4-yn-1-amine (CID 63655288) is 1-(3-chloro-4,5-dimethoxyphenyl)pent-4-yn-1-amine.
What is the SMILES notation for 1-(3-chloro-4,5-dimethoxyphenyl)pent-4-yn-1-amine?
The canonical SMILES for 1-(3-chloro-4,5-dimethoxyphenyl)pent-4-yn-1-amine is C#CCCC(N)c1cc(Cl)c(OC)c(OC)c1.
What is the InChIKey of 1-(3-chloro-4,5-dimethoxyphenyl)pent-4-yn-1-amine?
The InChIKey is BYWFCSLRFNEFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-4-5-6-11(15)9-7-10(14)13(17-3)12(8-9)16-2/h1,7-8,11H,5-6,15H2,2-3H3.
What are the key properties of 1-(3-chloro-4,5-dimethoxyphenyl)pent-4-yn-1-amine?
1-(3-chloro-4,5-dimethoxyphenyl)pent-4-yn-1-amine has a molecular weight of 253.73 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4,5-dimethoxyphenyl)pent-4-yn-1-amine is sourced from PubChem (CID 63655288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).