(1S)-1-phenyl-2-prop-2-ynoxyethanamine

C11H13NO — CID 146597037

IUPAC(1S)-1-phenyl-2-prop-2-ynoxyethanamine
SMILESC#CCOC[C@@H](N)c1ccccc1
InChIInChI=1S/C11H13NO/c1-2-8-13-9-11(12)10-6-4-3-5-7-10/h1,3-7,11H,8-9,12H2/t11-/m1/s1
InChIKeyRRMQLZGVACTWGO-LLVKDONJSA-N
MW175.23 g/mol
LogP1.34
Rot. Bonds4

About (1S)-1-phenyl-2-prop-2-ynoxyethanamine

(1S)-1-phenyl-2-prop-2-ynoxyethanamine (PubChem CID 146597037) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is (1S)-1-phenyl-2-prop-2-ynoxyethanamine.

Molecular Properties

Compound Name(1S)-1-phenyl-2-prop-2-ynoxyethanamine
PubChem CID146597037
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name(1S)-1-phenyl-2-prop-2-ynoxyethanamine
SMILESC#CCOC[C@@H](N)c1ccccc1
InChIInChI=1S/C11H13NO/c1-2-8-13-9-11(12)10-6-4-3-5-7-10/h1,3-7,11H,8-9,12H2/t11-/m1/s1
InChIKeyRRMQLZGVACTWGO-LLVKDONJSA-N
XLogP1.34
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 51.34
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

(1R)-2-methoxy-1-phenylethanamine
CID 11019045
2-(2-methylpentoxy)-1-phenylethanamine
CID 103283488
(1S)-2-phenoxy-1-phenylethanamine;hydrochloride
CID 131882540
(1S)-2-(difluoromethoxy)-1-phenylethanamine
CID 118168971
(1R)-1-phenyl-N'-prop-2-ynylethane-1,2-diamine
CID 121446388
2-methoxy-N-[(1S)-1-phenyl-2-prop-2-ynoxyethyl]aniline
CID 172645714
2-pentoxy-1-phenylethanamine
CID 43275081
(1R)-2-(dihydroxyamino)oxy-1-phenylethanamine
CID 91150002
prop-2-ynyl 2-acetyloxy-2-phenylacetate
CID 10911413
(1S)-1-phenylpropan-1-amine;hydrochloride
CID 44542268
(2-iodo-1-prop-2-ynoxyethyl)benzene
CID 25053624
[methoxy(prop-2-ynoxy)methyl]benzene
CID 150071968

Frequently Asked Questions

What is the IUPAC name of (1S)-1-phenyl-2-prop-2-ynoxyethanamine?
The IUPAC name of (1S)-1-phenyl-2-prop-2-ynoxyethanamine (CID 146597037) is (1S)-1-phenyl-2-prop-2-ynoxyethanamine.
What is the SMILES notation for (1S)-1-phenyl-2-prop-2-ynoxyethanamine?
The canonical SMILES for (1S)-1-phenyl-2-prop-2-ynoxyethanamine is C#CCOC[C@@H](N)c1ccccc1.
What is the InChIKey of (1S)-1-phenyl-2-prop-2-ynoxyethanamine?
The InChIKey is RRMQLZGVACTWGO-LLVKDONJSA-N. The full InChI is InChI=1S/C11H13NO/c1-2-8-13-9-11(12)10-6-4-3-5-7-10/h1,3-7,11H,8-9,12H2/t11-/m1/s1.
What are the key properties of (1S)-1-phenyl-2-prop-2-ynoxyethanamine?
(1S)-1-phenyl-2-prop-2-ynoxyethanamine has a molecular weight of 175.23 g/mol, XLogP of 1.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-phenyl-2-prop-2-ynoxyethanamine is sourced from PubChem (CID 146597037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).