(3-chloro-5-methoxy-4-pent-3-ynoxyphenyl)methanamine

C13H16ClNO2 — CID 104804310

IUPAC(3-chloro-5-methoxy-4-pent-3-ynoxyphenyl)methanamine
SMILESCC#CCCOc1c(Cl)cc(CN)cc1OC
InChIInChI=1S/C13H16ClNO2/c1-3-4-5-6-17-13-11(14)7-10(9-15)8-12(13)16-2/h7-8H,5-6,9,15H2,1-2H3
InChIKeyORCWYRKNHHETLW-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.60
Rot. Bonds5

About (3-chloro-5-methoxy-4-pent-3-ynoxyphenyl)methanamine

(3-chloro-5-methoxy-4-pent-3-ynoxyphenyl)methanamine (PubChem CID 104804310) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is (3-chloro-5-methoxy-4-pent-3-ynoxyphenyl)methanamine.

Molecular Properties

Compound Name(3-chloro-5-methoxy-4-pent-3-ynoxyphenyl)methanamine
PubChem CID104804310
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name(3-chloro-5-methoxy-4-pent-3-ynoxyphenyl)methanamine
SMILESCC#CCCOc1c(Cl)cc(CN)cc1OC
InChIInChI=1S/C13H16ClNO2/c1-3-4-5-6-17-13-11(14)7-10(9-15)8-12(13)16-2/h7-8H,5-6,9,15H2,1-2H3
InChIKeyORCWYRKNHHETLW-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
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

[3-chloro-4-[2-(2-chlorophenoxy)ethoxy]-5-methoxyphenyl]methanamine
CID 20991995
[3-chloro-4-(3-ethylsulfanylpropoxy)-5-methoxyphenyl]methanamine
CID 113473251
[4-(2-butoxyethoxy)-3-chloro-5-methoxyphenyl]methanamine
CID 61483236
[3-chloro-5-methoxy-4-(3-methylsulfonylpropoxy)phenyl]methanamine
CID 63191093
(3,5-difluoro-4-pent-3-ynoxyphenyl)methanamine
CID 104805321
[3-chloro-4-[2-(4-chloro-3-methylphenoxy)ethoxy]-5-methoxyphenyl]methanamine
CID 20987890
1-[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]propan-2-ol
CID 60879592
[3-chloro-4-(2-chloroprop-2-enoxy)-5-methoxyphenyl]methanamine
CID 60880538
[3-chloro-5-methoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine
CID 60880536
1-[[4-(aminomethyl)-2-chloro-6-methoxyphenoxy]methyl]cyclohexan-1-ol
CID 65208476
[4-[2-(2-tert-butylphenoxy)ethoxy]-3-chloro-5-methoxyphenyl]methanamine
CID 22687256
[3-chloro-4-(cyclopentylmethoxy)-5-methoxyphenyl]methanamine
CID 61344623

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-methoxy-4-pent-3-ynoxyphenyl)methanamine?
The IUPAC name of (3-chloro-5-methoxy-4-pent-3-ynoxyphenyl)methanamine (CID 104804310) is (3-chloro-5-methoxy-4-pent-3-ynoxyphenyl)methanamine.
What is the SMILES notation for (3-chloro-5-methoxy-4-pent-3-ynoxyphenyl)methanamine?
The canonical SMILES for (3-chloro-5-methoxy-4-pent-3-ynoxyphenyl)methanamine is CC#CCCOc1c(Cl)cc(CN)cc1OC.
What is the InChIKey of (3-chloro-5-methoxy-4-pent-3-ynoxyphenyl)methanamine?
The InChIKey is ORCWYRKNHHETLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-3-4-5-6-17-13-11(14)7-10(9-15)8-12(13)16-2/h7-8H,5-6,9,15H2,1-2H3.
What are the key properties of (3-chloro-5-methoxy-4-pent-3-ynoxyphenyl)methanamine?
(3-chloro-5-methoxy-4-pent-3-ynoxyphenyl)methanamine has a molecular weight of 253.73 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-methoxy-4-pent-3-ynoxyphenyl)methanamine is sourced from PubChem (CID 104804310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).