(1S)-1-(4-but-2-ynoxyphenyl)propan-1-amine

C13H17NO — CID 63367698

IUPAC(1S)-1-(4-but-2-ynoxyphenyl)propan-1-amine
SMILESCC#CCOc1ccc([C@@H](N)CC)cc1
InChIInChI=1S/C13H17NO/c1-3-5-10-15-12-8-6-11(7-9-12)13(14)4-2/h6-9,13H,4,10,14H2,1-2H3/t13-/m0/s1
InChIKeyQDALJQZANXCVFV-ZDUSSCGKSA-N
MW203.28 g/mol
LogP2.50
Rot. Bonds4

About (1S)-1-(4-but-2-ynoxyphenyl)propan-1-amine

(1S)-1-(4-but-2-ynoxyphenyl)propan-1-amine (PubChem CID 63367698) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is (1S)-1-(4-but-2-ynoxyphenyl)propan-1-amine.

Molecular Properties

Compound Name(1S)-1-(4-but-2-ynoxyphenyl)propan-1-amine
PubChem CID63367698
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name(1S)-1-(4-but-2-ynoxyphenyl)propan-1-amine
SMILESCC#CCOc1ccc([C@@H](N)CC)cc1
InChIInChI=1S/C13H17NO/c1-3-5-10-15-12-8-6-11(7-9-12)13(14)4-2/h6-9,13H,4,10,14H2,1-2H3/t13-/m0/s1
InChIKeyQDALJQZANXCVFV-ZDUSSCGKSA-N
XLogP2.50
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.50
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

(1R)-1-(4-pent-3-ynoxyphenyl)propan-1-amine
CID 104805218
(1R)-1-(4-but-2-ynoxyphenyl)ethanamine
CID 63367525
1-(4-but-2-ynoxyphenyl)propan-1-ol
CID 62311750
1-(4-propoxyphenyl)propan-1-amine
CID 16783118
1-[4-(2-ethoxyethoxy)phenyl]propan-1-amine
CID 43457024
4-[4-[(1S)-1-aminopropyl]phenoxy]butanenitrile
CID 63367725
(1R)-1-[4-(2-propoxyethoxy)phenyl]propan-1-amine
CID 106450348
(1R)-1-[4-[2-(4-bromophenoxy)ethoxy]phenyl]propan-1-amine
CID 63367661
(1S)-1-(4-octoxyphenyl)propan-1-amine
CID 78944099
1-[4-[(1R)-1-aminopropyl]phenoxy]butan-2-ol
CID 78937019
1-[4-(3-ethoxypropoxy)phenyl]propan-1-amine
CID 65175902
1-[4-[(1S)-1-aminopropyl]phenoxy]propan-2-ol
CID 63367838

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-but-2-ynoxyphenyl)propan-1-amine?
The IUPAC name of (1S)-1-(4-but-2-ynoxyphenyl)propan-1-amine (CID 63367698) is (1S)-1-(4-but-2-ynoxyphenyl)propan-1-amine.
What is the SMILES notation for (1S)-1-(4-but-2-ynoxyphenyl)propan-1-amine?
The canonical SMILES for (1S)-1-(4-but-2-ynoxyphenyl)propan-1-amine is CC#CCOc1ccc([C@@H](N)CC)cc1.
What is the InChIKey of (1S)-1-(4-but-2-ynoxyphenyl)propan-1-amine?
The InChIKey is QDALJQZANXCVFV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17NO/c1-3-5-10-15-12-8-6-11(7-9-12)13(14)4-2/h6-9,13H,4,10,14H2,1-2H3/t13-/m0/s1.
What are the key properties of (1S)-1-(4-but-2-ynoxyphenyl)propan-1-amine?
(1S)-1-(4-but-2-ynoxyphenyl)propan-1-amine has a molecular weight of 203.28 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-but-2-ynoxyphenyl)propan-1-amine is sourced from PubChem (CID 63367698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).