(3R)-3-(hydroxymethyl)-4-(propan-2-ylamino)butanenitrile

C8H16N2O — CID 174264516

IUPAC(3R)-3-(hydroxymethyl)-4-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC[C@H](CO)CC#N
InChIInChI=1S/C8H16N2O/c1-7(2)10-5-8(6-11)3-4-9/h7-8,10-11H,3,5-6H2,1-2H3/t8-/m1/s1
InChIKeyBNXCNCLRMSSTDY-MRVPVSSYSA-N
MW156.23 g/mol
LogP0.51
Rot. Bonds5

About (3R)-3-(hydroxymethyl)-4-(propan-2-ylamino)butanenitrile

(3R)-3-(hydroxymethyl)-4-(propan-2-ylamino)butanenitrile (PubChem CID 174264516) has the molecular formula C8H16N2O and a molecular weight of 156.23 g/mol. Its IUPAC name is (3R)-3-(hydroxymethyl)-4-(propan-2-ylamino)butanenitrile.

Molecular Properties

Compound Name(3R)-3-(hydroxymethyl)-4-(propan-2-ylamino)butanenitrile
PubChem CID174264516
Molecular FormulaC8H16N2O
Molecular Weight156.23 g/mol
Exact Mass156.13
IUPAC Name(3R)-3-(hydroxymethyl)-4-(propan-2-ylamino)butanenitrile
SMILESCC(C)NC[C@H](CO)CC#N
InChIInChI=1S/C8H16N2O/c1-7(2)10-5-8(6-11)3-4-9/h7-8,10-11H,3,5-6H2,1-2H3/t8-/m1/s1
InChIKeyBNXCNCLRMSSTDY-MRVPVSSYSA-N
XLogP0.51
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(hydroxymethyl)-4-(propan-2-ylamino)butanenitrile?
The IUPAC name of (3R)-3-(hydroxymethyl)-4-(propan-2-ylamino)butanenitrile (CID 174264516) is (3R)-3-(hydroxymethyl)-4-(propan-2-ylamino)butanenitrile.
What is the SMILES notation for (3R)-3-(hydroxymethyl)-4-(propan-2-ylamino)butanenitrile?
The canonical SMILES for (3R)-3-(hydroxymethyl)-4-(propan-2-ylamino)butanenitrile is CC(C)NC[C@H](CO)CC#N.
What is the InChIKey of (3R)-3-(hydroxymethyl)-4-(propan-2-ylamino)butanenitrile?
The InChIKey is BNXCNCLRMSSTDY-MRVPVSSYSA-N. The full InChI is InChI=1S/C8H16N2O/c1-7(2)10-5-8(6-11)3-4-9/h7-8,10-11H,3,5-6H2,1-2H3/t8-/m1/s1.
What are the key properties of (3R)-3-(hydroxymethyl)-4-(propan-2-ylamino)butanenitrile?
(3R)-3-(hydroxymethyl)-4-(propan-2-ylamino)butanenitrile has a molecular weight of 156.23 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(hydroxymethyl)-4-(propan-2-ylamino)butanenitrile is sourced from PubChem (CID 174264516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).