(1S)-1-(3,5-dimethyl-1H-pyrrol-2-yl)butan-1-amine

C10H18N2 — CID 55293029

IUPAC(1S)-1-(3,5-dimethyl-1H-pyrrol-2-yl)butan-1-amine
SMILESCCC[C@H](N)c1[nH]c(C)cc1C
InChIInChI=1S/C10H18N2/c1-4-5-9(11)10-7(2)6-8(3)12-10/h6,9,12H,4-5,11H2,1-3H3/t9-/m0/s1
InChIKeyZYKVJZHJUFJSJO-VIFPVBQESA-N
MW166.27 g/mol
LogP2.43
Rot. Bonds3

About (1S)-1-(3,5-dimethyl-1H-pyrrol-2-yl)butan-1-amine

(1S)-1-(3,5-dimethyl-1H-pyrrol-2-yl)butan-1-amine (PubChem CID 55293029) has the molecular formula C10H18N2 and a molecular weight of 166.27 g/mol. Its IUPAC name is (1S)-1-(3,5-dimethyl-1H-pyrrol-2-yl)butan-1-amine.

Molecular Properties

Compound Name(1S)-1-(3,5-dimethyl-1H-pyrrol-2-yl)butan-1-amine
PubChem CID55293029
Molecular FormulaC10H18N2
Molecular Weight166.27 g/mol
Exact Mass166.15
IUPAC Name(1S)-1-(3,5-dimethyl-1H-pyrrol-2-yl)butan-1-amine
SMILESCCC[C@H](N)c1[nH]c(C)cc1C
InChIInChI=1S/C10H18N2/c1-4-5-9(11)10-7(2)6-8(3)12-10/h6,9,12H,4-5,11H2,1-3H3/t9-/m0/s1
InChIKeyZYKVJZHJUFJSJO-VIFPVBQESA-N
XLogP2.43
TPSA41.81 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.27
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3,5-dimethyl-1H-pyrrol-2-yl)butan-1-amine?
The IUPAC name of (1S)-1-(3,5-dimethyl-1H-pyrrol-2-yl)butan-1-amine (CID 55293029) is (1S)-1-(3,5-dimethyl-1H-pyrrol-2-yl)butan-1-amine.
What is the SMILES notation for (1S)-1-(3,5-dimethyl-1H-pyrrol-2-yl)butan-1-amine?
The canonical SMILES for (1S)-1-(3,5-dimethyl-1H-pyrrol-2-yl)butan-1-amine is CCC[C@H](N)c1[nH]c(C)cc1C.
What is the InChIKey of (1S)-1-(3,5-dimethyl-1H-pyrrol-2-yl)butan-1-amine?
The InChIKey is ZYKVJZHJUFJSJO-VIFPVBQESA-N. The full InChI is InChI=1S/C10H18N2/c1-4-5-9(11)10-7(2)6-8(3)12-10/h6,9,12H,4-5,11H2,1-3H3/t9-/m0/s1.
What are the key properties of (1S)-1-(3,5-dimethyl-1H-pyrrol-2-yl)butan-1-amine?
(1S)-1-(3,5-dimethyl-1H-pyrrol-2-yl)butan-1-amine has a molecular weight of 166.27 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3,5-dimethyl-1H-pyrrol-2-yl)butan-1-amine is sourced from PubChem (CID 55293029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).