(3S)-3-amino-3-(5-methyl-1H-pyrrol-2-yl)butan-1-ol

C9H16N2O — CID 130612035

IUPAC(3S)-3-amino-3-(5-methyl-1H-pyrrol-2-yl)butan-1-ol
SMILESCc1ccc([C@@](C)(N)CCO)[nH]1
InChIInChI=1S/C9H16N2O/c1-7-3-4-8(11-7)9(2,10)5-6-12/h3-4,11-12H,5-6,10H2,1-2H3/t9-/m0/s1
InChIKeyPOOVKDDIESPWIN-VIFPVBQESA-N
MW168.24 g/mol
LogP0.88
Rot. Bonds3

About (3S)-3-amino-3-(5-methyl-1H-pyrrol-2-yl)butan-1-ol

(3S)-3-amino-3-(5-methyl-1H-pyrrol-2-yl)butan-1-ol (PubChem CID 130612035) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is (3S)-3-amino-3-(5-methyl-1H-pyrrol-2-yl)butan-1-ol.

Molecular Properties

Compound Name(3S)-3-amino-3-(5-methyl-1H-pyrrol-2-yl)butan-1-ol
PubChem CID130612035
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name(3S)-3-amino-3-(5-methyl-1H-pyrrol-2-yl)butan-1-ol
SMILESCc1ccc([C@@](C)(N)CCO)[nH]1
InChIInChI=1S/C9H16N2O/c1-7-3-4-8(11-7)9(2,10)5-6-12/h3-4,11-12H,5-6,10H2,1-2H3/t9-/m0/s1
InChIKeyPOOVKDDIESPWIN-VIFPVBQESA-N
XLogP0.88
TPSA62.04 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

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(3R)-3-amino-3-phenylbutan-1-ol
CID 96656008
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CID 82467857
(3S)-3-amino-3-(3,5-dimethylphenyl)butan-1-ol
CID 131048662
6-methyl-6-(5-methyl-1H-pyrrol-2-yl)heptan-2-one
CID 578832
3-amino-3-(4-ethylphenyl)butan-1-ol
CID 65239511
(3S)-3-amino-3-(2-chloro-4-methylphenyl)butan-1-ol
CID 130615118
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CID 130664778

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(5-methyl-1H-pyrrol-2-yl)butan-1-ol?
The IUPAC name of (3S)-3-amino-3-(5-methyl-1H-pyrrol-2-yl)butan-1-ol (CID 130612035) is (3S)-3-amino-3-(5-methyl-1H-pyrrol-2-yl)butan-1-ol.
What is the SMILES notation for (3S)-3-amino-3-(5-methyl-1H-pyrrol-2-yl)butan-1-ol?
The canonical SMILES for (3S)-3-amino-3-(5-methyl-1H-pyrrol-2-yl)butan-1-ol is Cc1ccc([C@@](C)(N)CCO)[nH]1.
What is the InChIKey of (3S)-3-amino-3-(5-methyl-1H-pyrrol-2-yl)butan-1-ol?
The InChIKey is POOVKDDIESPWIN-VIFPVBQESA-N. The full InChI is InChI=1S/C9H16N2O/c1-7-3-4-8(11-7)9(2,10)5-6-12/h3-4,11-12H,5-6,10H2,1-2H3/t9-/m0/s1.
What are the key properties of (3S)-3-amino-3-(5-methyl-1H-pyrrol-2-yl)butan-1-ol?
(3S)-3-amino-3-(5-methyl-1H-pyrrol-2-yl)butan-1-ol has a molecular weight of 168.24 g/mol, XLogP of 0.88, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(5-methyl-1H-pyrrol-2-yl)butan-1-ol is sourced from PubChem (CID 130612035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).