(1R)-1-(3-chloro-4-pent-3-ynoxyphenyl)ethanamine

C13H16ClNO — CID 104805590

IUPAC(1R)-1-(3-chloro-4-pent-3-ynoxyphenyl)ethanamine
SMILESCC#CCCOc1ccc([C@@H](C)N)cc1Cl
InChIInChI=1S/C13H16ClNO/c1-3-4-5-8-16-13-7-6-11(10(2)15)9-12(13)14/h6-7,9-10H,5,8,15H2,1-2H3/t10-/m1/s1
InChIKeyGEIMMYNVADUHHZ-SNVBAGLBSA-N
MW237.73 g/mol
LogP3.15
Rot. Bonds4

About (1R)-1-(3-chloro-4-pent-3-ynoxyphenyl)ethanamine

(1R)-1-(3-chloro-4-pent-3-ynoxyphenyl)ethanamine (PubChem CID 104805590) has the molecular formula C13H16ClNO and a molecular weight of 237.73 g/mol. Its IUPAC name is (1R)-1-(3-chloro-4-pent-3-ynoxyphenyl)ethanamine.

Molecular Properties

Compound Name(1R)-1-(3-chloro-4-pent-3-ynoxyphenyl)ethanamine
PubChem CID104805590
Molecular FormulaC13H16ClNO
Molecular Weight237.73 g/mol
Exact Mass237.09
IUPAC Name(1R)-1-(3-chloro-4-pent-3-ynoxyphenyl)ethanamine
SMILESCC#CCCOc1ccc([C@@H](C)N)cc1Cl
InChIInChI=1S/C13H16ClNO/c1-3-4-5-8-16-13-7-6-11(10(2)15)9-12(13)14/h6-7,9-10H,5,8,15H2,1-2H3/t10-/m1/s1
InChIKeyGEIMMYNVADUHHZ-SNVBAGLBSA-N
XLogP3.15
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.73
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

(1S)-1-[3-chloro-4-(4-methoxybutoxy)phenyl]ethanamine
CID 113436828
1-[3-chloro-4-(2-propan-2-yloxyethoxy)phenyl]ethanamine
CID 62912402
(1R)-1-(3-chloro-4-ethoxyphenyl)ethanamine
CID 51396913
1-(3-chloro-4-hexoxyphenyl)ethanamine
CID 55130353
(1S)-1-(4-pent-3-ynoxyphenyl)ethanamine
CID 104805177
5-[4-[(1R)-1-aminoethyl]-2-chlorophenoxy]pentan-1-ol
CID 113389772
(1S)-1-(3-pent-3-ynoxyphenyl)ethanamine
CID 104805207
(1S)-1-[3-chloro-4-(4,4-dimethylpent-2-ynoxy)phenyl]ethanamine
CID 114189793
(1R)-1-[3-chloro-4-(3-phenylpropoxy)phenyl]ethanamine
CID 63369916
(1S)-1-(5-methyl-2-pent-3-ynoxyphenyl)ethanamine
CID 104805203
(1S)-1-(5-bromo-2-pent-3-ynoxyphenyl)ethanamine
CID 104805228
(1R)-1-[4-(2-tert-butylsulfonylethoxy)-3-chlorophenyl]ethanamine
CID 106722525

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(3-chloro-4-pent-3-ynoxyphenyl)ethanamine?
The IUPAC name of (1R)-1-(3-chloro-4-pent-3-ynoxyphenyl)ethanamine (CID 104805590) is (1R)-1-(3-chloro-4-pent-3-ynoxyphenyl)ethanamine.
What is the SMILES notation for (1R)-1-(3-chloro-4-pent-3-ynoxyphenyl)ethanamine?
The canonical SMILES for (1R)-1-(3-chloro-4-pent-3-ynoxyphenyl)ethanamine is CC#CCCOc1ccc([C@@H](C)N)cc1Cl.
What is the InChIKey of (1R)-1-(3-chloro-4-pent-3-ynoxyphenyl)ethanamine?
The InChIKey is GEIMMYNVADUHHZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H16ClNO/c1-3-4-5-8-16-13-7-6-11(10(2)15)9-12(13)14/h6-7,9-10H,5,8,15H2,1-2H3/t10-/m1/s1.
What are the key properties of (1R)-1-(3-chloro-4-pent-3-ynoxyphenyl)ethanamine?
(1R)-1-(3-chloro-4-pent-3-ynoxyphenyl)ethanamine has a molecular weight of 237.73 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(3-chloro-4-pent-3-ynoxyphenyl)ethanamine is sourced from PubChem (CID 104805590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).