7-(3-methylbutylamino)heptane-1,2,3,4,5,6-hexol

C12H27NO6 — CID 146519465

IUPAC7-(3-methylbutylamino)heptane-1,2,3,4,5,6-hexol
SMILESCC(C)CCNCC(O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C12H27NO6/c1-7(2)3-4-13-5-8(15)10(17)12(19)11(18)9(16)6-14/h7-19H,3-6H2,1-2H3
InChIKeyHNCWROKXHFXALX-UHFFFAOYSA-N
MW281.35 g/mol
LogP-2.58
Rot. Bonds10

About 7-(3-methylbutylamino)heptane-1,2,3,4,5,6-hexol

7-(3-methylbutylamino)heptane-1,2,3,4,5,6-hexol (PubChem CID 146519465) has the molecular formula C12H27NO6 and a molecular weight of 281.35 g/mol. Its IUPAC name is 7-(3-methylbutylamino)heptane-1,2,3,4,5,6-hexol.

Molecular Properties

Compound Name7-(3-methylbutylamino)heptane-1,2,3,4,5,6-hexol
PubChem CID146519465
Molecular FormulaC12H27NO6
Molecular Weight281.35 g/mol
Exact Mass281.18
IUPAC Name7-(3-methylbutylamino)heptane-1,2,3,4,5,6-hexol
SMILESCC(C)CCNCC(O)C(O)C(O)C(O)C(O)CO
InChIInChI=1S/C12H27NO6/c1-7(2)3-4-13-5-8(15)10(17)12(19)11(18)9(16)6-14/h7-19H,3-6H2,1-2H3
InChIKeyHNCWROKXHFXALX-UHFFFAOYSA-N
XLogP-2.58
TPSA133.41 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.35
LogP ≤ 5-2.58
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R,4R,5R)-6-(2-sulfanylethylamino)hexane-1,2,3,4,5-pentol
CID 11601181
(2S,3S,4S,5R)-6-(butylamino)hexane-1,2,3,4,5-pentol
CID 16738764
1,1-difluoro-3-(3-methylbutylamino)propan-2-ol
CID 103578687
(2R,3R,4R,5S)-6-(hexylamino)hexane-1,2,3,4,5-pentol;6-(hexylamino)hexane-1,2,3,4,5-pentol
CID 159342301
(2R,3R,4R,5R)-6-(tetradecylamino)hexane-1,2,3,4,5-pentol
CID 154326806
(2R,3R,4R,5S)-6-(19-hydroxynonadecylamino)hexane-1,2,3,4,5-pentol
CID 139633655
5-[2-(1-hydroxyethoxy)ethylamino]pentane-1,2,3,4-tetrol
CID 21257697
2,3,4,5,6-pentahydroxy-N-(3-methylbutyl)hexanamide
CID 135157558
(2R,3R,4R,5S)-6-[3-(diethylamino)propylamino]hexane-1,2,3,4,5-pentol
CID 22797316
(3R,5R,6R)-heptane-1,2,3,4,5,6,7-heptol
CID 87483282
(2R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 89253185
(2R,3S,4S,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
CID 12598089

Frequently Asked Questions

What is the IUPAC name of 7-(3-methylbutylamino)heptane-1,2,3,4,5,6-hexol?
The IUPAC name of 7-(3-methylbutylamino)heptane-1,2,3,4,5,6-hexol (CID 146519465) is 7-(3-methylbutylamino)heptane-1,2,3,4,5,6-hexol.
What is the SMILES notation for 7-(3-methylbutylamino)heptane-1,2,3,4,5,6-hexol?
The canonical SMILES for 7-(3-methylbutylamino)heptane-1,2,3,4,5,6-hexol is CC(C)CCNCC(O)C(O)C(O)C(O)C(O)CO.
What is the InChIKey of 7-(3-methylbutylamino)heptane-1,2,3,4,5,6-hexol?
The InChIKey is HNCWROKXHFXALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27NO6/c1-7(2)3-4-13-5-8(15)10(17)12(19)11(18)9(16)6-14/h7-19H,3-6H2,1-2H3.
What are the key properties of 7-(3-methylbutylamino)heptane-1,2,3,4,5,6-hexol?
7-(3-methylbutylamino)heptane-1,2,3,4,5,6-hexol has a molecular weight of 281.35 g/mol, XLogP of -2.58, 10 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methylbutylamino)heptane-1,2,3,4,5,6-hexol is sourced from PubChem (CID 146519465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).