N-(3-aminopropyl)-4-chloro-N-methyl-1-propan-2-ylpyrrole-2-carboxamide

C12H20ClN3O — CID 115318923

IUPACN-(3-aminopropyl)-4-chloro-N-methyl-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc(Cl)cc1C(=O)N(C)CCCN
InChIInChI=1S/C12H20ClN3O/c1-9(2)16-8-10(13)7-11(16)12(17)15(3)6-4-5-14/h7-9H,4-6,14H2,1-3H3
InChIKeyDIJNWWCYXLFDQR-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.14
Rot. Bonds5

About N-(3-aminopropyl)-4-chloro-N-methyl-1-propan-2-ylpyrrole-2-carboxamide

N-(3-aminopropyl)-4-chloro-N-methyl-1-propan-2-ylpyrrole-2-carboxamide (PubChem CID 115318923) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is N-(3-aminopropyl)-4-chloro-N-methyl-1-propan-2-ylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-4-chloro-N-methyl-1-propan-2-ylpyrrole-2-carboxamide
PubChem CID115318923
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC NameN-(3-aminopropyl)-4-chloro-N-methyl-1-propan-2-ylpyrrole-2-carboxamide
SMILESCC(C)n1cc(Cl)cc1C(=O)N(C)CCCN
InChIInChI=1S/C12H20ClN3O/c1-9(2)16-8-10(13)7-11(16)12(17)15(3)6-4-5-14/h7-9H,4-6,14H2,1-3H3
InChIKeyDIJNWWCYXLFDQR-UHFFFAOYSA-N
XLogP2.14
TPSA51.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-amino-4-methylpentyl)-4-chloro-N-methyl-1-propan-2-ylpyrrole-2-carboxamide
CID 115317428
4-chloro-N-(2-hydroxypropyl)-N-methyl-1-propan-2-ylpyrrole-2-carboxamide
CID 62335560
ethyl 2-[(4-chloro-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]acetate
CID 55008014
N-(3-aminopropyl)-4-chloro-1-cyclopropyl-N-methylpyrrole-2-carboxamide
CID 115318911
4-chloro-N,N-bis(2-hydroxyethyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 61233626
4-[(4-bromo-1-propan-2-ylpyrrole-2-carbonyl)-methylamino]butanoic acid
CID 43640140
N-(5-hydroxypentyl)-N-methyl-4-nitro-1-propan-2-ylpyrrole-2-carboxamide
CID 107202640
N-(3-aminopropyl)-3-chloro-4-fluoro-N-methylbenzamide
CID 82880148
4-chloro-N-piperidin-4-yl-1-propan-2-yl-N-propylpyrrole-2-carboxamide
CID 60807794
N-(3-amino-2,2-dimethylpropyl)-4-bromo-N-methyl-1-propan-2-ylpyrrole-2-carboxamide
CID 79652985
4-chloro-N-(4-hydroxypentyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 106120396
4-amino-N-methyl-N-(2-methylbutyl)-1-propan-2-ylpyrrole-2-carboxamide
CID 43643482

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-4-chloro-N-methyl-1-propan-2-ylpyrrole-2-carboxamide?
The IUPAC name of N-(3-aminopropyl)-4-chloro-N-methyl-1-propan-2-ylpyrrole-2-carboxamide (CID 115318923) is N-(3-aminopropyl)-4-chloro-N-methyl-1-propan-2-ylpyrrole-2-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-4-chloro-N-methyl-1-propan-2-ylpyrrole-2-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-4-chloro-N-methyl-1-propan-2-ylpyrrole-2-carboxamide is CC(C)n1cc(Cl)cc1C(=O)N(C)CCCN.
What is the InChIKey of N-(3-aminopropyl)-4-chloro-N-methyl-1-propan-2-ylpyrrole-2-carboxamide?
The InChIKey is DIJNWWCYXLFDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-9(2)16-8-10(13)7-11(16)12(17)15(3)6-4-5-14/h7-9H,4-6,14H2,1-3H3.
What are the key properties of N-(3-aminopropyl)-4-chloro-N-methyl-1-propan-2-ylpyrrole-2-carboxamide?
N-(3-aminopropyl)-4-chloro-N-methyl-1-propan-2-ylpyrrole-2-carboxamide has a molecular weight of 257.76 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-4-chloro-N-methyl-1-propan-2-ylpyrrole-2-carboxamide is sourced from PubChem (CID 115318923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).