2-(aminomethyl)-3-methyl-N-[2-(1H-pyrrol-3-yl)ethyl]butanamide

C12H21N3O — CID 115187573

IUPAC2-(aminomethyl)-3-methyl-N-[2-(1H-pyrrol-3-yl)ethyl]butanamide
SMILESCC(C)C(CN)C(=O)NCCc1cc[nH]c1
InChIInChI=1S/C12H21N3O/c1-9(2)11(7-13)12(16)15-6-4-10-3-5-14-8-10/h3,5,8-9,11,14H,4,6-7,13H2,1-2H3,(H,15,16)
InChIKeyKDUAWYHDPGCZHZ-UHFFFAOYSA-N
MW223.32 g/mol
LogP0.90
Rot. Bonds6

About 2-(aminomethyl)-3-methyl-N-[2-(1H-pyrrol-3-yl)ethyl]butanamide

2-(aminomethyl)-3-methyl-N-[2-(1H-pyrrol-3-yl)ethyl]butanamide (PubChem CID 115187573) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 2-(aminomethyl)-3-methyl-N-[2-(1H-pyrrol-3-yl)ethyl]butanamide.

Molecular Properties

Compound Name2-(aminomethyl)-3-methyl-N-[2-(1H-pyrrol-3-yl)ethyl]butanamide
PubChem CID115187573
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name2-(aminomethyl)-3-methyl-N-[2-(1H-pyrrol-3-yl)ethyl]butanamide
SMILESCC(C)C(CN)C(=O)NCCc1cc[nH]c1
InChIInChI=1S/C12H21N3O/c1-9(2)11(7-13)12(16)15-6-4-10-3-5-14-8-10/h3,5,8-9,11,14H,4,6-7,13H2,1-2H3,(H,15,16)
InChIKeyKDUAWYHDPGCZHZ-UHFFFAOYSA-N
XLogP0.90
TPSA70.91 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-N-[2-(4-ethylphenyl)ethyl]-3-methylbutanamide
CID 115187566
2-(aminomethyl)-3-methyl-N-[2-(4-methylphenyl)ethyl]butanamide
CID 115187565
2-(1H-pyrrol-3-yl)ethylurea
CID 115168515
N-[2-(1H-pyrrol-3-yl)ethyl]carbamoyl chloride
CID 115194921
3-oxo-N-[2-(1H-pyrrol-3-yl)ethyl]butanamide
CID 115176543
2-piperazin-1-yl-N-[2-(1H-pyrrol-3-yl)ethyl]propanamide
CID 115189236
(2S)-2-amino-3-methyl-N-(1H-pyrrol-3-ylmethyl)butanamide
CID 106384810
2-(ethylamino)-N-[2-(1H-pyrrol-3-yl)ethyl]acetamide
CID 115158043
2-(aminomethyl)-N-[2-(2,4-dimethylphenyl)ethyl]-3-methylbutanamide
CID 115187571
3-chloro-N-[2-(1H-pyrrol-3-yl)ethyl]propanamide
CID 115162634
3-(aminomethyl)-N-[2-(1H-pyrrol-3-yl)ethyl]oxetane-3-carboxamide
CID 115185742
3-(aminomethyl)-N-[2-(1H-pyrrol-3-yl)ethyl]benzamide
CID 115161194

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-methyl-N-[2-(1H-pyrrol-3-yl)ethyl]butanamide?
The IUPAC name of 2-(aminomethyl)-3-methyl-N-[2-(1H-pyrrol-3-yl)ethyl]butanamide (CID 115187573) is 2-(aminomethyl)-3-methyl-N-[2-(1H-pyrrol-3-yl)ethyl]butanamide.
What is the SMILES notation for 2-(aminomethyl)-3-methyl-N-[2-(1H-pyrrol-3-yl)ethyl]butanamide?
The canonical SMILES for 2-(aminomethyl)-3-methyl-N-[2-(1H-pyrrol-3-yl)ethyl]butanamide is CC(C)C(CN)C(=O)NCCc1cc[nH]c1.
What is the InChIKey of 2-(aminomethyl)-3-methyl-N-[2-(1H-pyrrol-3-yl)ethyl]butanamide?
The InChIKey is KDUAWYHDPGCZHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-9(2)11(7-13)12(16)15-6-4-10-3-5-14-8-10/h3,5,8-9,11,14H,4,6-7,13H2,1-2H3,(H,15,16).
What are the key properties of 2-(aminomethyl)-3-methyl-N-[2-(1H-pyrrol-3-yl)ethyl]butanamide?
2-(aminomethyl)-3-methyl-N-[2-(1H-pyrrol-3-yl)ethyl]butanamide has a molecular weight of 223.32 g/mol, XLogP of 0.90, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-methyl-N-[2-(1H-pyrrol-3-yl)ethyl]butanamide is sourced from PubChem (CID 115187573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).