4-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-2-methylbutanamide

C12H21N3O — CID 80542152

IUPAC4-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-2-methylbutanamide
SMILESCc1ccc(CNC(=O)C(C)CCN)n1C
InChIInChI=1S/C12H21N3O/c1-9(6-7-13)12(16)14-8-11-5-4-10(2)15(11)3/h4-5,9H,6-8,13H2,1-3H3,(H,14,16)
InChIKeyBYHPFMQGQCLCHN-UHFFFAOYSA-N
MW223.32 g/mol
LogP0.93
Rot. Bonds5

About 4-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-2-methylbutanamide

4-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-2-methylbutanamide (PubChem CID 80542152) has the molecular formula C12H21N3O and a molecular weight of 223.32 g/mol. Its IUPAC name is 4-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-2-methylbutanamide.

Molecular Properties

Compound Name4-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-2-methylbutanamide
PubChem CID80542152
Molecular FormulaC12H21N3O
Molecular Weight223.32 g/mol
Exact Mass223.17
IUPAC Name4-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-2-methylbutanamide
SMILESCc1ccc(CNC(=O)C(C)CCN)n1C
InChIInChI=1S/C12H21N3O/c1-9(6-7-13)12(16)14-8-11-5-4-10(2)15(11)3/h4-5,9H,6-8,13H2,1-3H3,(H,14,16)
InChIKeyBYHPFMQGQCLCHN-UHFFFAOYSA-N
XLogP0.93
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]butanamide
CID 43620669
methyl N-[(1,5-dimethylpyrrol-2-yl)methyl]carbamate
CID 131155774
(2S)-2-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-3-(4-hydroxyphenyl)propanamide
CID 61156311
N-[1-[(1,5-dimethylpyrrol-2-yl)methylamino]-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 46682542
4-(aminomethyl)-N-[(1,5-dimethylpyrrol-2-yl)methyl]benzamide
CID 43620649
4-amino-N-[(2,5-difluorophenyl)methyl]-2-methylbutanamide
CID 80545149
4-amino-N-[(5-chloro-2-fluorophenyl)methyl]-2-methylbutanamide
CID 115156054
N-[(1,5-dimethylpyrrol-2-yl)methyl]-2-(2,2,2-trifluoroethylamino)acetamide
CID 78958534
4-amino-N-[(3-chloro-4-fluorophenyl)methyl]-2-methylbutanamide
CID 80545171
4-amino-2-methyl-N-[(4-methylsulfonylphenyl)methyl]butanamide
CID 80543738
(2S)-2-cyclopentyloxy-N-[(1,5-dimethylpyrrol-2-yl)methyl]butanamide
CID 95625366
4-amino-N-[(3-chlorophenyl)methyl]-2-methylbutanamide
CID 80542146

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-2-methylbutanamide?
The IUPAC name of 4-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-2-methylbutanamide (CID 80542152) is 4-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-2-methylbutanamide.
What is the SMILES notation for 4-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-2-methylbutanamide?
The canonical SMILES for 4-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-2-methylbutanamide is Cc1ccc(CNC(=O)C(C)CCN)n1C.
What is the InChIKey of 4-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-2-methylbutanamide?
The InChIKey is BYHPFMQGQCLCHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O/c1-9(6-7-13)12(16)14-8-11-5-4-10(2)15(11)3/h4-5,9H,6-8,13H2,1-3H3,(H,14,16).
What are the key properties of 4-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-2-methylbutanamide?
4-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-2-methylbutanamide has a molecular weight of 223.32 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[(1,5-dimethylpyrrol-2-yl)methyl]-2-methylbutanamide is sourced from PubChem (CID 80542152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).