(2S)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)-3-methylbutan-1-ol

C9H18N2O — CID 79504008

IUPAC(2S)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)NC1=NCCC1
InChIInChI=1S/C9H18N2O/c1-7(2)8(6-12)11-9-4-3-5-10-9/h7-8,12H,3-6H2,1-2H3,(H,10,11)/t8-/m1/s1
InChIKeyQXYUDPXWJWGWDI-MRVPVSSYSA-N
MW170.26 g/mol
LogP0.79
Rot. Bonds3

About (2S)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)-3-methylbutan-1-ol

(2S)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)-3-methylbutan-1-ol (PubChem CID 79504008) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is (2S)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)-3-methylbutan-1-ol.

Molecular Properties

Compound Name(2S)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)-3-methylbutan-1-ol
PubChem CID79504008
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name(2S)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)-3-methylbutan-1-ol
SMILESCC(C)[C@@H](CO)NC1=NCCC1
InChIInChI=1S/C9H18N2O/c1-7(2)8(6-12)11-9-4-3-5-10-9/h7-8,12H,3-6H2,1-2H3,(H,10,11)/t8-/m1/s1
InChIKeyQXYUDPXWJWGWDI-MRVPVSSYSA-N
XLogP0.79
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-propan-2-yl-4,5-dihydro-1H-imidazol-5-yl)ethanol;dihydrochloride
CID 66718047
2-(2-propan-2-yl-4,5-dihydro-1H-imidazol-5-yl)ethanol
CID 66718048
2-(2-methyl-4,5-dihydro-1H-imidazol-5-yl)propan-1-ol
CID 67893084
1-N'-cyclopentyl-3-N-(2-hydroxyethyl)-3-N',2-dimethylpropanediimidamide
CID 123165868
N'-(aminomethyl)-N-(2-hydroxyethyl)-2-methylpropanimidamide
CID 123403219
[(5S)-2-propan-2-yl-4,5-dihydro-1H-imidazol-5-yl]methanol
CID 139457728
(2-propan-2-yl-4,5-dihydro-1H-imidazol-5-yl)methanol
CID 172383785
N'-hydroxy-3-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]butanimidamide
CID 79249969
N'-hydroxy-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]butanimidamide
CID 79250082
N'-hydroxy-3-[(1-hydroxy-3-methylbutan-2-yl)amino]butanimidamide
CID 79250189
N'-hydroxy-4-[(1-hydroxy-3-methylbutan-2-yl)amino]butanimidamide
CID 79250190
N-(1-methoxy-3-methylbutan-2-yl)-3,4-dihydro-2H-pyrrol-5-amine
CID 79503143

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)-3-methylbutan-1-ol?
The IUPAC name of (2S)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)-3-methylbutan-1-ol (CID 79504008) is (2S)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)-3-methylbutan-1-ol.
What is the SMILES notation for (2S)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)-3-methylbutan-1-ol?
The canonical SMILES for (2S)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)-3-methylbutan-1-ol is CC(C)[C@@H](CO)NC1=NCCC1.
What is the InChIKey of (2S)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)-3-methylbutan-1-ol?
The InChIKey is QXYUDPXWJWGWDI-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-7(2)8(6-12)11-9-4-3-5-10-9/h7-8,12H,3-6H2,1-2H3,(H,10,11)/t8-/m1/s1.
What are the key properties of (2S)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)-3-methylbutan-1-ol?
(2S)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)-3-methylbutan-1-ol has a molecular weight of 170.26 g/mol, XLogP of 0.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dihydro-2H-pyrrol-5-ylamino)-3-methylbutan-1-ol is sourced from PubChem (CID 79504008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).