[3-(3-ethynylphenoxy)phenyl]methanamine chloride

C15H13ClNO- — CID 158188538

IUPAC[3-(3-ethynylphenoxy)phenyl]methanamine chloride
SMILESC#Cc1cccc(Oc2cccc(CN)c2)c1.[Cl-]
InChIInChI=1S/C15H13NO.ClH/c1-2-12-5-3-7-14(9-12)17-15-8-4-6-13(10-15)11-16;/h1,3-10H,11,16H2;1H/p-1
InChIKeyXTBZHUVAWTWVHH-UHFFFAOYSA-M
MW258.73 g/mol
LogP-0.08
Rot. Bonds3

About [3-(3-ethynylphenoxy)phenyl]methanamine chloride

[3-(3-ethynylphenoxy)phenyl]methanamine chloride (PubChem CID 158188538) has the molecular formula C15H13ClNO- and a molecular weight of 258.73 g/mol. Its IUPAC name is [3-(3-ethynylphenoxy)phenyl]methanamine chloride.

Molecular Properties

Compound Name[3-(3-ethynylphenoxy)phenyl]methanamine chloride
PubChem CID158188538
Molecular FormulaC15H13ClNO-
Molecular Weight258.73 g/mol
Exact Mass258.07
IUPAC Name[3-(3-ethynylphenoxy)phenyl]methanamine chloride
SMILESC#Cc1cccc(Oc2cccc(CN)c2)c1.[Cl-]
InChIInChI=1S/C15H13NO.ClH/c1-2-12-5-3-7-14(9-12)17-15-8-4-6-13(10-15)11-16;/h1,3-10H,11,16H2;1H/p-1
InChIKeyXTBZHUVAWTWVHH-UHFFFAOYSA-M
XLogP-0.08
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.73
LogP ≤ 5-0.08
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-ethynyl-3-(3-ethynylphenoxy)benzene
CID 22494552
[3-(4-ethoxyphenoxy)phenyl]methanamine
CID 58104515
[3-(3-fluorophenoxy)phenyl]methanamine hydroxide
CID 86649819
[3-(3-propan-2-ylphenoxy)phenyl]methanamine
CID 63943480
[3-[3-(trifluoromethyl)phenoxy]phenyl]methanamine;hydrochloride
CID 133056705
1-ethynyl-3-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
CID 25117715
1-ethoxy-3-ethynylbenzene
CID 53434126
4-[3-(aminomethyl)phenoxy]-3,5-difluorobenzonitrile
CID 106485841
1-ethynyl-3-[4-[4-[4-[4-[4-[3-[4-[4-(4-ethynylphenoxy)phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]phenoxy]phenyl]sulfonylphenoxy]benzene
CID 20521209
3-(3-ethylphenoxy)benzonitrile
CID 66843456
[3-[3-(phosphanyloxymethyl)phenoxy]phenyl]methoxyphosphane
CID 57193803
[2-[3-(aminomethyl)phenoxy]phenyl]methanol
CID 63942730

Frequently Asked Questions

What is the IUPAC name of [3-(3-ethynylphenoxy)phenyl]methanamine chloride?
The IUPAC name of [3-(3-ethynylphenoxy)phenyl]methanamine chloride (CID 158188538) is [3-(3-ethynylphenoxy)phenyl]methanamine chloride.
What is the SMILES notation for [3-(3-ethynylphenoxy)phenyl]methanamine chloride?
The canonical SMILES for [3-(3-ethynylphenoxy)phenyl]methanamine chloride is C#Cc1cccc(Oc2cccc(CN)c2)c1.[Cl-].
What is the InChIKey of [3-(3-ethynylphenoxy)phenyl]methanamine chloride?
The InChIKey is XTBZHUVAWTWVHH-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H13NO.ClH/c1-2-12-5-3-7-14(9-12)17-15-8-4-6-13(10-15)11-16;/h1,3-10H,11,16H2;1H/p-1.
What are the key properties of [3-(3-ethynylphenoxy)phenyl]methanamine chloride?
[3-(3-ethynylphenoxy)phenyl]methanamine chloride has a molecular weight of 258.73 g/mol, XLogP of -0.08, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-ethynylphenoxy)phenyl]methanamine chloride is sourced from PubChem (CID 158188538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).