(2S)-N,N-bis(2-hydroxyethyl)-3,3-dimethyl-2-propan-2-ylbutanamide

C13H27NO3 — CID 87847862

IUPAC(2S)-N,N-bis(2-hydroxyethyl)-3,3-dimethyl-2-propan-2-ylbutanamide
SMILESCC(C)[C@H](C(=O)N(CCO)CCO)C(C)(C)C
InChIInChI=1S/C13H27NO3/c1-10(2)11(13(3,4)5)12(17)14(6-8-15)7-9-16/h10-11,15-16H,6-9H2,1-5H3/t11-/m1/s1
InChIKeyKLFAMMSRQXUKQP-LLVKDONJSA-N
MW245.36 g/mol
LogP1.12
Rot. Bonds6

About (2S)-N,N-bis(2-hydroxyethyl)-3,3-dimethyl-2-propan-2-ylbutanamide

(2S)-N,N-bis(2-hydroxyethyl)-3,3-dimethyl-2-propan-2-ylbutanamide (PubChem CID 87847862) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is (2S)-N,N-bis(2-hydroxyethyl)-3,3-dimethyl-2-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2S)-N,N-bis(2-hydroxyethyl)-3,3-dimethyl-2-propan-2-ylbutanamide
PubChem CID87847862
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name(2S)-N,N-bis(2-hydroxyethyl)-3,3-dimethyl-2-propan-2-ylbutanamide
SMILESCC(C)[C@H](C(=O)N(CCO)CCO)C(C)(C)C
InChIInChI=1S/C13H27NO3/c1-10(2)11(13(3,4)5)12(17)14(6-8-15)7-9-16/h10-11,15-16H,6-9H2,1-5H3/t11-/m1/s1
InChIKeyKLFAMMSRQXUKQP-LLVKDONJSA-N
XLogP1.12
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-N,N-bis(2-hydroxyethyl)-3,3-dimethyl-2-propan-2-ylbutanamide?
The IUPAC name of (2S)-N,N-bis(2-hydroxyethyl)-3,3-dimethyl-2-propan-2-ylbutanamide (CID 87847862) is (2S)-N,N-bis(2-hydroxyethyl)-3,3-dimethyl-2-propan-2-ylbutanamide.
What is the SMILES notation for (2S)-N,N-bis(2-hydroxyethyl)-3,3-dimethyl-2-propan-2-ylbutanamide?
The canonical SMILES for (2S)-N,N-bis(2-hydroxyethyl)-3,3-dimethyl-2-propan-2-ylbutanamide is CC(C)[C@H](C(=O)N(CCO)CCO)C(C)(C)C.
What is the InChIKey of (2S)-N,N-bis(2-hydroxyethyl)-3,3-dimethyl-2-propan-2-ylbutanamide?
The InChIKey is KLFAMMSRQXUKQP-LLVKDONJSA-N. The full InChI is InChI=1S/C13H27NO3/c1-10(2)11(13(3,4)5)12(17)14(6-8-15)7-9-16/h10-11,15-16H,6-9H2,1-5H3/t11-/m1/s1.
What are the key properties of (2S)-N,N-bis(2-hydroxyethyl)-3,3-dimethyl-2-propan-2-ylbutanamide?
(2S)-N,N-bis(2-hydroxyethyl)-3,3-dimethyl-2-propan-2-ylbutanamide has a molecular weight of 245.36 g/mol, XLogP of 1.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N-bis(2-hydroxyethyl)-3,3-dimethyl-2-propan-2-ylbutanamide is sourced from PubChem (CID 87847862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).