(2S)-2-(dimethylamino)-3-(3-hydroxy-3-methylbutoxy)propanal

C10H21NO3 — CID 146517514

IUPAC(2S)-2-(dimethylamino)-3-(3-hydroxy-3-methylbutoxy)propanal
SMILESCN(C)[C@H](C=O)COCCC(C)(C)O
InChIInChI=1S/C10H21NO3/c1-10(2,13)5-6-14-8-9(7-12)11(3)4/h7,9,13H,5-6,8H2,1-4H3/t9-/m1/s1
InChIKeyWZQQRVHJEZPOLB-SECBINFHSA-N
MW203.28 g/mol
LogP0.29
Rot. Bonds7

About (2S)-2-(dimethylamino)-3-(3-hydroxy-3-methylbutoxy)propanal

(2S)-2-(dimethylamino)-3-(3-hydroxy-3-methylbutoxy)propanal (PubChem CID 146517514) has the molecular formula C10H21NO3 and a molecular weight of 203.28 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-3-(3-hydroxy-3-methylbutoxy)propanal.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-3-(3-hydroxy-3-methylbutoxy)propanal
PubChem CID146517514
Molecular FormulaC10H21NO3
Molecular Weight203.28 g/mol
Exact Mass203.15
IUPAC Name(2S)-2-(dimethylamino)-3-(3-hydroxy-3-methylbutoxy)propanal
SMILESCN(C)[C@H](C=O)COCCC(C)(C)O
InChIInChI=1S/C10H21NO3/c1-10(2,13)5-6-14-8-9(7-12)11(3)4/h7,9,13H,5-6,8H2,1-4H3/t9-/m1/s1
InChIKeyWZQQRVHJEZPOLB-SECBINFHSA-N
XLogP0.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-3-(3-hydroxy-3-methylbutoxy)propanal?
The IUPAC name of (2S)-2-(dimethylamino)-3-(3-hydroxy-3-methylbutoxy)propanal (CID 146517514) is (2S)-2-(dimethylamino)-3-(3-hydroxy-3-methylbutoxy)propanal.
What is the SMILES notation for (2S)-2-(dimethylamino)-3-(3-hydroxy-3-methylbutoxy)propanal?
The canonical SMILES for (2S)-2-(dimethylamino)-3-(3-hydroxy-3-methylbutoxy)propanal is CN(C)[C@H](C=O)COCCC(C)(C)O.
What is the InChIKey of (2S)-2-(dimethylamino)-3-(3-hydroxy-3-methylbutoxy)propanal?
The InChIKey is WZQQRVHJEZPOLB-SECBINFHSA-N. The full InChI is InChI=1S/C10H21NO3/c1-10(2,13)5-6-14-8-9(7-12)11(3)4/h7,9,13H,5-6,8H2,1-4H3/t9-/m1/s1.
What are the key properties of (2S)-2-(dimethylamino)-3-(3-hydroxy-3-methylbutoxy)propanal?
(2S)-2-(dimethylamino)-3-(3-hydroxy-3-methylbutoxy)propanal has a molecular weight of 203.28 g/mol, XLogP of 0.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-3-(3-hydroxy-3-methylbutoxy)propanal is sourced from PubChem (CID 146517514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).