(3R,5R)-3-(3-hydroxypropylamino)-2,3,5,6-tetramethylheptan-4-ol

C14H31NO2 — CID 91333919

IUPAC(3R,5R)-3-(3-hydroxypropylamino)-2,3,5,6-tetramethylheptan-4-ol
SMILESCC(C)[C@@H](C)C(O)[C@](C)(NCCCO)C(C)C
InChIInChI=1S/C14H31NO2/c1-10(2)12(5)13(17)14(6,11(3)4)15-8-7-9-16/h10-13,15-17H,7-9H2,1-6H3/t12-,13?,14-/m1/s1
InChIKeyQUSOVVDGKJIIPI-WYAMFQBQSA-N
MW245.41 g/mol
LogP2.03
Rot. Bonds8

About (3R,5R)-3-(3-hydroxypropylamino)-2,3,5,6-tetramethylheptan-4-ol

(3R,5R)-3-(3-hydroxypropylamino)-2,3,5,6-tetramethylheptan-4-ol (PubChem CID 91333919) has the molecular formula C14H31NO2 and a molecular weight of 245.41 g/mol. Its IUPAC name is (3R,5R)-3-(3-hydroxypropylamino)-2,3,5,6-tetramethylheptan-4-ol.

Molecular Properties

Compound Name(3R,5R)-3-(3-hydroxypropylamino)-2,3,5,6-tetramethylheptan-4-ol
PubChem CID91333919
Molecular FormulaC14H31NO2
Molecular Weight245.41 g/mol
Exact Mass245.24
IUPAC Name(3R,5R)-3-(3-hydroxypropylamino)-2,3,5,6-tetramethylheptan-4-ol
SMILESCC(C)[C@@H](C)C(O)[C@](C)(NCCCO)C(C)C
InChIInChI=1S/C14H31NO2/c1-10(2)12(5)13(17)14(6,11(3)4)15-8-7-9-16/h10-13,15-17H,7-9H2,1-6H3/t12-,13?,14-/m1/s1
InChIKeyQUSOVVDGKJIIPI-WYAMFQBQSA-N
XLogP2.03
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 52.03
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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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-3-(3-hydroxypropylamino)-2,3,5,6-tetramethylheptan-4-ol?
The IUPAC name of (3R,5R)-3-(3-hydroxypropylamino)-2,3,5,6-tetramethylheptan-4-ol (CID 91333919) is (3R,5R)-3-(3-hydroxypropylamino)-2,3,5,6-tetramethylheptan-4-ol.
What is the SMILES notation for (3R,5R)-3-(3-hydroxypropylamino)-2,3,5,6-tetramethylheptan-4-ol?
The canonical SMILES for (3R,5R)-3-(3-hydroxypropylamino)-2,3,5,6-tetramethylheptan-4-ol is CC(C)[C@@H](C)C(O)[C@](C)(NCCCO)C(C)C.
What is the InChIKey of (3R,5R)-3-(3-hydroxypropylamino)-2,3,5,6-tetramethylheptan-4-ol?
The InChIKey is QUSOVVDGKJIIPI-WYAMFQBQSA-N. The full InChI is InChI=1S/C14H31NO2/c1-10(2)12(5)13(17)14(6,11(3)4)15-8-7-9-16/h10-13,15-17H,7-9H2,1-6H3/t12-,13?,14-/m1/s1.
What are the key properties of (3R,5R)-3-(3-hydroxypropylamino)-2,3,5,6-tetramethylheptan-4-ol?
(3R,5R)-3-(3-hydroxypropylamino)-2,3,5,6-tetramethylheptan-4-ol has a molecular weight of 245.41 g/mol, XLogP of 2.03, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-3-(3-hydroxypropylamino)-2,3,5,6-tetramethylheptan-4-ol is sourced from PubChem (CID 91333919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).