(2S,4R,5S)-2-[3-(4-aminophenyl)propyl]-6-prop-1-ynyloxane-3,4,5-triol

C17H23NO4 — CID 91130695

IUPAC(2S,4R,5S)-2-[3-(4-aminophenyl)propyl]-6-prop-1-ynyloxane-3,4,5-triol
SMILESCC#CC1O[C@@H](CCCc2ccc(N)cc2)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H23NO4/c1-2-4-13-15(19)17(21)16(20)14(22-13)6-3-5-11-7-9-12(18)10-8-11/h7-10,13-17,19-21H,3,5-6,18H2,1H3/t13?,14-,15+,16?,17-/m0/s1
InChIKeySUPYDYSMUCMEBO-FXUHHZDVSA-N
MW305.37 g/mol
LogP0.46
Rot. Bonds4

About (2S,4R,5S)-2-[3-(4-aminophenyl)propyl]-6-prop-1-ynyloxane-3,4,5-triol

(2S,4R,5S)-2-[3-(4-aminophenyl)propyl]-6-prop-1-ynyloxane-3,4,5-triol (PubChem CID 91130695) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (2S,4R,5S)-2-[3-(4-aminophenyl)propyl]-6-prop-1-ynyloxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,4R,5S)-2-[3-(4-aminophenyl)propyl]-6-prop-1-ynyloxane-3,4,5-triol
PubChem CID91130695
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(2S,4R,5S)-2-[3-(4-aminophenyl)propyl]-6-prop-1-ynyloxane-3,4,5-triol
SMILESCC#CC1O[C@@H](CCCc2ccc(N)cc2)C(O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C17H23NO4/c1-2-4-13-15(19)17(21)16(20)14(22-13)6-3-5-11-7-9-12(18)10-8-11/h7-10,13-17,19-21H,3,5-6,18H2,1H3/t13?,14-,15+,16?,17-/m0/s1
InChIKeySUPYDYSMUCMEBO-FXUHHZDVSA-N
XLogP0.46
TPSA95.94 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 50.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(3S,4S,6S)-2-methyl-6-(3-phenylpropyl)oxane-3,4,5-triol
CID 90823416
(2R,3S,4S,5S,6R)-6-ethyl-5-methyl-2-prop-1-ynyloxane-3,4-diol
CID 90365468
(2S,5R)-2-[(4-aminophenyl)methylsulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 163285499
4-(3-methylbut-3-enyl)aniline
CID 126710999
2-methyl-6-(2-phenylethyl)oxane-3,4,5-triol
CID 90704833
(2R,3R,4S,5S,6R)-2-[2-(4-fluorophenyl)ethyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 175930590
4-hexadecylaniline
CID 571906
4-dodecylaniline;nonadecane
CID 155059812
4-[2-(4-pentylphenyl)ethyl]aniline
CID 130451163
4-[5-(4-aminophenyl)pentyl]aniline;methanesulfonic acid
CID 24833754
3-(4-aminophenyl)propane-1-sulfinic acid
CID 91622863
4-(3-chloropropyl)aniline
CID 11805171

Frequently Asked Questions

What is the IUPAC name of (2S,4R,5S)-2-[3-(4-aminophenyl)propyl]-6-prop-1-ynyloxane-3,4,5-triol?
The IUPAC name of (2S,4R,5S)-2-[3-(4-aminophenyl)propyl]-6-prop-1-ynyloxane-3,4,5-triol (CID 91130695) is (2S,4R,5S)-2-[3-(4-aminophenyl)propyl]-6-prop-1-ynyloxane-3,4,5-triol.
What is the SMILES notation for (2S,4R,5S)-2-[3-(4-aminophenyl)propyl]-6-prop-1-ynyloxane-3,4,5-triol?
The canonical SMILES for (2S,4R,5S)-2-[3-(4-aminophenyl)propyl]-6-prop-1-ynyloxane-3,4,5-triol is CC#CC1O[C@@H](CCCc2ccc(N)cc2)C(O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,4R,5S)-2-[3-(4-aminophenyl)propyl]-6-prop-1-ynyloxane-3,4,5-triol?
The InChIKey is SUPYDYSMUCMEBO-FXUHHZDVSA-N. The full InChI is InChI=1S/C17H23NO4/c1-2-4-13-15(19)17(21)16(20)14(22-13)6-3-5-11-7-9-12(18)10-8-11/h7-10,13-17,19-21H,3,5-6,18H2,1H3/t13?,14-,15+,16?,17-/m0/s1.
What are the key properties of (2S,4R,5S)-2-[3-(4-aminophenyl)propyl]-6-prop-1-ynyloxane-3,4,5-triol?
(2S,4R,5S)-2-[3-(4-aminophenyl)propyl]-6-prop-1-ynyloxane-3,4,5-triol has a molecular weight of 305.37 g/mol, XLogP of 0.46, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R,5S)-2-[3-(4-aminophenyl)propyl]-6-prop-1-ynyloxane-3,4,5-triol is sourced from PubChem (CID 91130695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).