(3S,4S)-4-phenylmethoxypent-1-yn-3-amine

C12H15NO — CID 130942712

IUPAC(3S,4S)-4-phenylmethoxypent-1-yn-3-amine
SMILESC#C[C@H](N)[C@H](C)OCc1ccccc1
InChIInChI=1S/C12H15NO/c1-3-12(13)10(2)14-9-11-7-5-4-6-8-11/h1,4-8,10,12H,9,13H2,2H3/t10-,12-/m0/s1
InChIKeyXMQVZMAZGRBJFO-JQWIXIFHSA-N
MW189.26 g/mol
LogP1.55
Rot. Bonds4

About (3S,4S)-4-phenylmethoxypent-1-yn-3-amine

(3S,4S)-4-phenylmethoxypent-1-yn-3-amine (PubChem CID 130942712) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is (3S,4S)-4-phenylmethoxypent-1-yn-3-amine.

Molecular Properties

Compound Name(3S,4S)-4-phenylmethoxypent-1-yn-3-amine
PubChem CID130942712
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name(3S,4S)-4-phenylmethoxypent-1-yn-3-amine
SMILESC#C[C@H](N)[C@H](C)OCc1ccccc1
InChIInChI=1S/C12H15NO/c1-3-12(13)10(2)14-9-11-7-5-4-6-8-11/h1,4-8,10,12H,9,13H2,2H3/t10-,12-/m0/s1
InChIKeyXMQVZMAZGRBJFO-JQWIXIFHSA-N
XLogP1.55
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.55
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

[(2R)-3-methylbutan-2-yl]oxymethylbenzene
CID 59976472
2-methyl-3-(1-phenylmethoxyethyl)pent-4-ynoic acid
CID 71346287
2-amino-3-phenylmethoxybutan-1-ol;methane
CID 162219428
(2S)-2-phenylmethoxypropane-1,1-diol
CID 141364024
2-amino-3-phenylmethoxybutanoic acid;hydrochloride
CID 53434211
(2R,3R)-2-[(1R)-1-aminoethyl]-3-phenylmethoxybutanoic acid
CID 10799879
benzyl (2R,3S)-2-amino-3-phenylmethoxybutanoate
CID 7019780
[(2R,3R)-3-[(1S)-1-isocyanatoethyl]pent-4-yn-2-yl]oxymethylbenzene
CID 10610250
[(1R)-1-phenylmethoxyprop-2-ynyl]benzene
CID 177433534
3,4-bis(phenylmethoxy)pentan-1-ol
CID 123654711
(3-methyl-4-phenylmethoxybutan-2-yl)oxymethylbenzene
CID 90923147
[(3S)-3-iodopentan-2-yl]oxymethylbenzene
CID 161266515

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-phenylmethoxypent-1-yn-3-amine?
The IUPAC name of (3S,4S)-4-phenylmethoxypent-1-yn-3-amine (CID 130942712) is (3S,4S)-4-phenylmethoxypent-1-yn-3-amine.
What is the SMILES notation for (3S,4S)-4-phenylmethoxypent-1-yn-3-amine?
The canonical SMILES for (3S,4S)-4-phenylmethoxypent-1-yn-3-amine is C#C[C@H](N)[C@H](C)OCc1ccccc1.
What is the InChIKey of (3S,4S)-4-phenylmethoxypent-1-yn-3-amine?
The InChIKey is XMQVZMAZGRBJFO-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H15NO/c1-3-12(13)10(2)14-9-11-7-5-4-6-8-11/h1,4-8,10,12H,9,13H2,2H3/t10-,12-/m0/s1.
What are the key properties of (3S,4S)-4-phenylmethoxypent-1-yn-3-amine?
(3S,4S)-4-phenylmethoxypent-1-yn-3-amine has a molecular weight of 189.26 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-phenylmethoxypent-1-yn-3-amine is sourced from PubChem (CID 130942712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).