2-heptan-4-yl-1-methylpyrrole

C12H21N — CID 142001413

IUPAC2-heptan-4-yl-1-methylpyrrole
SMILESCCCC(CCC)c1cccn1C
InChIInChI=1S/C12H21N/c1-4-7-11(8-5-2)12-9-6-10-13(12)3/h6,9-11H,4-5,7-8H2,1-3H3
InChIKeyFHTKRTVTUGKVDQ-UHFFFAOYSA-N
MW179.31 g/mol
LogP3.71
Rot. Bonds5

About 2-heptan-4-yl-1-methylpyrrole

2-heptan-4-yl-1-methylpyrrole (PubChem CID 142001413) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 2-heptan-4-yl-1-methylpyrrole.

Molecular Properties

Compound Name2-heptan-4-yl-1-methylpyrrole
PubChem CID142001413
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name2-heptan-4-yl-1-methylpyrrole
SMILESCCCC(CCC)c1cccn1C
InChIInChI=1S/C12H21N/c1-4-7-11(8-5-2)12-9-6-10-13(12)3/h6,9-11H,4-5,7-8H2,1-3H3
InChIKeyFHTKRTVTUGKVDQ-UHFFFAOYSA-N
XLogP3.71
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 91052643
3-(1-methylpyrrol-2-yl)butan-1-amine
CID 82595087
2-[(1R)-1-ethoxyethyl]-1-methylpyrrole
CID 86337483
1-(1-methylpyrrol-2-yl)ethanethiol
CID 170267001
5-(2-fluorophenyl)-3-(1-methylpyrrol-2-yl)pentan-1-amine
CID 112516844
(1R)-1-(1-methylpyrrol-2-yl)pentane-1,5-diamine
CID 171212571
(5R)-5-amino-5-(1-methylpyrrol-2-yl)pentan-1-ol
CID 55265665
4-(2-methylphenoxy)-2-(1-methylpyrrol-2-yl)butan-1-amine
CID 112516697
(3S)-3-(1-methylpyrrol-2-yl)butanal
CID 102512700
1-(1-methylpyrrol-2-yl)-3-sulfanylpropane-1,2-diol
CID 170821220
dimethyl 2-(1-methylpyrrol-2-yl)propanedioate
CID 12794094
3-amino-1-(1-methylpyrrol-2-yl)propane-1,2-diol
CID 170829352

Frequently Asked Questions

What is the IUPAC name of 2-heptan-4-yl-1-methylpyrrole?
The IUPAC name of 2-heptan-4-yl-1-methylpyrrole (CID 142001413) is 2-heptan-4-yl-1-methylpyrrole.
What is the SMILES notation for 2-heptan-4-yl-1-methylpyrrole?
The canonical SMILES for 2-heptan-4-yl-1-methylpyrrole is CCCC(CCC)c1cccn1C.
What is the InChIKey of 2-heptan-4-yl-1-methylpyrrole?
The InChIKey is FHTKRTVTUGKVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-4-7-11(8-5-2)12-9-6-10-13(12)3/h6,9-11H,4-5,7-8H2,1-3H3.
What are the key properties of 2-heptan-4-yl-1-methylpyrrole?
2-heptan-4-yl-1-methylpyrrole has a molecular weight of 179.31 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptan-4-yl-1-methylpyrrole is sourced from PubChem (CID 142001413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).