1-(butylamino)-5-phenylhexane-3,4-diol

C16H27NO2 — CID 91031561

IUPAC1-(butylamino)-5-phenylhexane-3,4-diol
SMILESCCCCNCCC(O)C(O)C(C)c1ccccc1
InChIInChI=1S/C16H27NO2/c1-3-4-11-17-12-10-15(18)16(19)13(2)14-8-6-5-7-9-14/h5-9,13,15-19H,3-4,10-12H2,1-2H3
InChIKeySWZILUCQXYPJDI-UHFFFAOYSA-N
MW265.40 g/mol
LogP2.29
Rot. Bonds9

About 1-(butylamino)-5-phenylhexane-3,4-diol

1-(butylamino)-5-phenylhexane-3,4-diol (PubChem CID 91031561) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is 1-(butylamino)-5-phenylhexane-3,4-diol.

Molecular Properties

Compound Name1-(butylamino)-5-phenylhexane-3,4-diol
PubChem CID91031561
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Name1-(butylamino)-5-phenylhexane-3,4-diol
SMILESCCCCNCCC(O)C(O)C(C)c1ccccc1
InChIInChI=1S/C16H27NO2/c1-3-4-11-17-12-10-15(18)16(19)13(2)14-8-6-5-7-9-14/h5-9,13,15-19H,3-4,10-12H2,1-2H3
InChIKeySWZILUCQXYPJDI-UHFFFAOYSA-N
XLogP2.29
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-phenylheptan-3-ol
CID 91322845
N-(3-phenylbutyl)hexan-1-amine
CID 63420973
N-(3,3-diphenylpropyl)octadecan-1-amine
CID 57060547
N-(3,3-diphenylpropyl)octadecan-1-amine;hydrate
CID 173442181
cumene;N-octadecyloctadecan-1-amine
CID 67656725
N-butyl-N'-(2,2-diphenylethyl)ethane-1,2-diamine
CID 23394686
5-(3-phenylbutylamino)pentan-2-ol
CID 107272084
4-(ethylamino)-1-phenylbutan-1-ol
CID 23009158
(1S)-1-phenylpentan-1-ol
CID 6992754
(1S)-2-(hexylamino)-1-phenylethanol
CID 102581936
(2S,3S,4R)-2-[[(1R)-1-phenylethyl]amino]octadecane-1,3,4-triol
CID 15984856
methyl (2S,3S)-3-hydroxy-2-[(1S)-1-phenylethyl]octanoate
CID 15605723

Frequently Asked Questions

What is the IUPAC name of 1-(butylamino)-5-phenylhexane-3,4-diol?
The IUPAC name of 1-(butylamino)-5-phenylhexane-3,4-diol (CID 91031561) is 1-(butylamino)-5-phenylhexane-3,4-diol.
What is the SMILES notation for 1-(butylamino)-5-phenylhexane-3,4-diol?
The canonical SMILES for 1-(butylamino)-5-phenylhexane-3,4-diol is CCCCNCCC(O)C(O)C(C)c1ccccc1.
What is the InChIKey of 1-(butylamino)-5-phenylhexane-3,4-diol?
The InChIKey is SWZILUCQXYPJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-3-4-11-17-12-10-15(18)16(19)13(2)14-8-6-5-7-9-14/h5-9,13,15-19H,3-4,10-12H2,1-2H3.
What are the key properties of 1-(butylamino)-5-phenylhexane-3,4-diol?
1-(butylamino)-5-phenylhexane-3,4-diol has a molecular weight of 265.40 g/mol, XLogP of 2.29, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(butylamino)-5-phenylhexane-3,4-diol is sourced from PubChem (CID 91031561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).