1-(5-chloro-3-methoxy-2-pent-3-ynoxyphenyl)propan-2-amine

C15H20ClNO2 — CID 104808085

IUPAC1-(5-chloro-3-methoxy-2-pent-3-ynoxyphenyl)propan-2-amine
SMILESCC#CCCOc1c(CC(C)N)cc(Cl)cc1OC
InChIInChI=1S/C15H20ClNO2/c1-4-5-6-7-19-15-12(8-11(2)17)9-13(16)10-14(15)18-3/h9-11H,6-8,17H2,1-3H3
InChIKeyBYPKHQNNIVQUHN-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.03
Rot. Bonds6

About 1-(5-chloro-3-methoxy-2-pent-3-ynoxyphenyl)propan-2-amine

1-(5-chloro-3-methoxy-2-pent-3-ynoxyphenyl)propan-2-amine (PubChem CID 104808085) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 1-(5-chloro-3-methoxy-2-pent-3-ynoxyphenyl)propan-2-amine.

Molecular Properties

Compound Name1-(5-chloro-3-methoxy-2-pent-3-ynoxyphenyl)propan-2-amine
PubChem CID104808085
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name1-(5-chloro-3-methoxy-2-pent-3-ynoxyphenyl)propan-2-amine
SMILESCC#CCCOc1c(CC(C)N)cc(Cl)cc1OC
InChIInChI=1S/C15H20ClNO2/c1-4-5-6-7-19-15-12(8-11(2)17)9-13(16)10-14(15)18-3/h9-11H,6-8,17H2,1-3H3
InChIKeyBYPKHQNNIVQUHN-UHFFFAOYSA-N
XLogP3.03
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.03
H-Bond Donors ≤ 51
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-(5-chloro-3-methoxy-2-propoxyphenyl)propan-2-amine
CID 104666968
1-(5-chloro-2-hexoxy-3-methoxyphenyl)propan-2-amine
CID 104667028
1-[5-chloro-3-methoxy-2-(2,2,2-trifluoroethoxy)phenyl]propan-2-amine
CID 104667037
1-(5-chloro-3-methoxy-2-phenylmethoxyphenyl)propan-2-amine
CID 104667048
1-(5-fluoro-2-pent-3-ynoxyphenyl)propan-2-amine
CID 107700673
(2-but-2-ynoxy-5-chloro-3-methoxyphenyl)methanamine
CID 104664143
1-(5-chloro-2-fluoro-3-methoxyphenyl)propan-2-amine
CID 117310356
methyl 2-[2-(2-aminopropyl)-4-chloro-6-methoxyphenoxy]propanoate
CID 104667066
1-[5-chloro-3-methoxy-2-(1,3-thiazol-5-ylmethoxy)phenyl]propan-2-amine
CID 104666966
2-(2-but-2-ynoxy-5-chloro-3-methoxyphenyl)ethanamine
CID 113438911
(3-chloro-5-methoxy-4-pent-3-ynoxyphenyl)methanamine
CID 104804310
1-[5-chloro-2-[3-(dimethylamino)propoxy]-3-methoxyphenyl]butan-2-amine
CID 114526354

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-3-methoxy-2-pent-3-ynoxyphenyl)propan-2-amine?
The IUPAC name of 1-(5-chloro-3-methoxy-2-pent-3-ynoxyphenyl)propan-2-amine (CID 104808085) is 1-(5-chloro-3-methoxy-2-pent-3-ynoxyphenyl)propan-2-amine.
What is the SMILES notation for 1-(5-chloro-3-methoxy-2-pent-3-ynoxyphenyl)propan-2-amine?
The canonical SMILES for 1-(5-chloro-3-methoxy-2-pent-3-ynoxyphenyl)propan-2-amine is CC#CCCOc1c(CC(C)N)cc(Cl)cc1OC.
What is the InChIKey of 1-(5-chloro-3-methoxy-2-pent-3-ynoxyphenyl)propan-2-amine?
The InChIKey is BYPKHQNNIVQUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-4-5-6-7-19-15-12(8-11(2)17)9-13(16)10-14(15)18-3/h9-11H,6-8,17H2,1-3H3.
What are the key properties of 1-(5-chloro-3-methoxy-2-pent-3-ynoxyphenyl)propan-2-amine?
1-(5-chloro-3-methoxy-2-pent-3-ynoxyphenyl)propan-2-amine has a molecular weight of 281.78 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-3-methoxy-2-pent-3-ynoxyphenyl)propan-2-amine is sourced from PubChem (CID 104808085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).