(2S)-3-(butan-2-ylamino)propane-1,2-diol

C7H17NO2 — CID 61149708

IUPAC(2S)-3-(butan-2-ylamino)propane-1,2-diol
SMILESCCC(C)NC[C@H](O)CO
InChIInChI=1S/C7H17NO2/c1-3-6(2)8-4-7(10)5-9/h6-10H,3-5H2,1-2H3/t6?,7-/m0/s1
InChIKeyOQFTXPNFGZJZTP-MLWJPKLSSA-N
MW147.22 g/mol
LogP-0.27
Rot. Bonds5

About (2S)-3-(butan-2-ylamino)propane-1,2-diol

(2S)-3-(butan-2-ylamino)propane-1,2-diol (PubChem CID 61149708) has the molecular formula C7H17NO2 and a molecular weight of 147.22 g/mol. Its IUPAC name is (2S)-3-(butan-2-ylamino)propane-1,2-diol.

Molecular Properties

Compound Name(2S)-3-(butan-2-ylamino)propane-1,2-diol
PubChem CID61149708
Molecular FormulaC7H17NO2
Molecular Weight147.22 g/mol
Exact Mass147.13
IUPAC Name(2S)-3-(butan-2-ylamino)propane-1,2-diol
SMILESCCC(C)NC[C@H](O)CO
InChIInChI=1S/C7H17NO2/c1-3-6(2)8-4-7(10)5-9/h6-10H,3-5H2,1-2H3/t6?,7-/m0/s1
InChIKeyOQFTXPNFGZJZTP-MLWJPKLSSA-N
XLogP-0.27
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.22
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(1-hydroxypropan-2-ylamino)propane-1,2-diol
CID 76891482
1-(1-hydroxypropan-2-ylamino)butan-2-ol
CID 60885826
1-(butan-2-ylamino)pentan-2-ol
CID 21435603
3-(2-methylpentan-3-ylamino)propane-1,2-diol
CID 66177145
(2S)-3-(propan-2-ylamino)propane-1,2-diol
CID 7019748
1-(butan-2-ylamino)-3-(diethylamino)propan-2-ol
CID 60710637
3-[5-(diethylamino)pentan-2-ylamino]propane-1,2-diol
CID 76891494
(2S)-3-[(4-hydroxy-3-methylbutan-2-yl)amino]propane-1,2-diol
CID 104865645
3-[1-[1-(2,3-dihydroxypropylamino)propyl-methylamino]propylamino]propane-1,2-diol
CID 19347617
(2S)-2-(2,3-dihydroxypropylamino)-3-methylbutanoic acid
CID 54486502
(2R)-3-(1-hydroxybutylamino)propane-1,2-diol
CID 156656657
3-(2-methylbutylamino)propane-1,2-diol
CID 58586490

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(butan-2-ylamino)propane-1,2-diol?
The IUPAC name of (2S)-3-(butan-2-ylamino)propane-1,2-diol (CID 61149708) is (2S)-3-(butan-2-ylamino)propane-1,2-diol.
What is the SMILES notation for (2S)-3-(butan-2-ylamino)propane-1,2-diol?
The canonical SMILES for (2S)-3-(butan-2-ylamino)propane-1,2-diol is CCC(C)NC[C@H](O)CO.
What is the InChIKey of (2S)-3-(butan-2-ylamino)propane-1,2-diol?
The InChIKey is OQFTXPNFGZJZTP-MLWJPKLSSA-N. The full InChI is InChI=1S/C7H17NO2/c1-3-6(2)8-4-7(10)5-9/h6-10H,3-5H2,1-2H3/t6?,7-/m0/s1.
What are the key properties of (2S)-3-(butan-2-ylamino)propane-1,2-diol?
(2S)-3-(butan-2-ylamino)propane-1,2-diol has a molecular weight of 147.22 g/mol, XLogP of -0.27, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(butan-2-ylamino)propane-1,2-diol is sourced from PubChem (CID 61149708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).