4-methyl-3-[2-(3H-pyrrol-4-yl)ethyl]pentan-1-amine

C12H22N2 — CID 139554951

IUPAC4-methyl-3-[2-(3H-pyrrol-4-yl)ethyl]pentan-1-amine
SMILESCC(C)C(CCN)CCC1=CN=CC1
InChIInChI=1S/C12H22N2/c1-10(2)12(5-7-13)4-3-11-6-8-14-9-11/h8-10,12H,3-7,13H2,1-2H3
InChIKeyBCMBDOQAFKUWPL-UHFFFAOYSA-N
MW194.32 g/mol
LogP2.75
Rot. Bonds6

About 4-methyl-3-[2-(3H-pyrrol-4-yl)ethyl]pentan-1-amine

4-methyl-3-[2-(3H-pyrrol-4-yl)ethyl]pentan-1-amine (PubChem CID 139554951) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 4-methyl-3-[2-(3H-pyrrol-4-yl)ethyl]pentan-1-amine.

Molecular Properties

Compound Name4-methyl-3-[2-(3H-pyrrol-4-yl)ethyl]pentan-1-amine
PubChem CID139554951
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name4-methyl-3-[2-(3H-pyrrol-4-yl)ethyl]pentan-1-amine
SMILESCC(C)C(CCN)CCC1=CN=CC1
InChIInChI=1S/C12H22N2/c1-10(2)12(5-7-13)4-3-11-6-8-14-9-11/h8-10,12H,3-7,13H2,1-2H3
InChIKeyBCMBDOQAFKUWPL-UHFFFAOYSA-N
XLogP2.75
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(3H-pyrrol-4-yl)ethyl]pentan-1-amine?
The IUPAC name of 4-methyl-3-[2-(3H-pyrrol-4-yl)ethyl]pentan-1-amine (CID 139554951) is 4-methyl-3-[2-(3H-pyrrol-4-yl)ethyl]pentan-1-amine.
What is the SMILES notation for 4-methyl-3-[2-(3H-pyrrol-4-yl)ethyl]pentan-1-amine?
The canonical SMILES for 4-methyl-3-[2-(3H-pyrrol-4-yl)ethyl]pentan-1-amine is CC(C)C(CCN)CCC1=CN=CC1.
What is the InChIKey of 4-methyl-3-[2-(3H-pyrrol-4-yl)ethyl]pentan-1-amine?
The InChIKey is BCMBDOQAFKUWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-10(2)12(5-7-13)4-3-11-6-8-14-9-11/h8-10,12H,3-7,13H2,1-2H3.
What are the key properties of 4-methyl-3-[2-(3H-pyrrol-4-yl)ethyl]pentan-1-amine?
4-methyl-3-[2-(3H-pyrrol-4-yl)ethyl]pentan-1-amine has a molecular weight of 194.32 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(3H-pyrrol-4-yl)ethyl]pentan-1-amine is sourced from PubChem (CID 139554951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).