N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-propylpyrrole-2-carboxamide

C16H20BrN3O — CID 81093916

IUPACN-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc(Br)cc1C(=O)NCc1ccc(CN)cc1
InChIInChI=1S/C16H20BrN3O/c1-2-7-20-11-14(17)8-15(20)16(21)19-10-13-5-3-12(9-18)4-6-13/h3-6,8,11H,2,7,9-10,18H2,1H3,(H,19,21)
InChIKeyYWXPEXPYFFPRAJ-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.05
Rot. Bonds6

About N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-propylpyrrole-2-carboxamide

N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-propylpyrrole-2-carboxamide (PubChem CID 81093916) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-propylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-propylpyrrole-2-carboxamide
PubChem CID81093916
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC NameN-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-propylpyrrole-2-carboxamide
SMILESCCCn1cc(Br)cc1C(=O)NCc1ccc(CN)cc1
InChIInChI=1S/C16H20BrN3O/c1-2-7-20-11-14(17)8-15(20)16(21)19-10-13-5-3-12(9-18)4-6-13/h3-6,8,11H,2,7,9-10,18H2,1H3,(H,19,21)
InChIKeyYWXPEXPYFFPRAJ-UHFFFAOYSA-N
XLogP3.05
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-aminophenyl)methyl]-4-bromo-1-propylpyrrole-2-carboxamide
CID 116650037
N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-methylpyrrole-2-carboxamide
CID 81090225
4-bromo-N-[(2-ethylphenyl)methyl]-1-propylpyrrole-2-carboxamide
CID 64694880
4-bromo-N-[(1-methylpyrrol-2-yl)methyl]-1-propylpyrrole-2-carboxamide
CID 114186333
4-bromo-N-[2-(4-hydroxyphenyl)ethyl]-1-propylpyrrole-2-carboxamide
CID 61018298
4-[[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]methyl]benzoic acid
CID 43639565
4-bromo-N-[(2,5-difluorophenyl)methyl]-1-propylpyrrole-2-carboxamide
CID 63793142
4-bromo-N-(3-hydroxypropyl)-1-propylpyrrole-2-carboxamide
CID 43639903
3-[(4-bromo-1-propylpyrrole-2-carbonyl)amino]-2-methylpropanoic acid
CID 62675869
4-bromo-N-(cyclopropylmethyl)-1-propylpyrrole-2-carboxamide
CID 43640684
4-bromo-N-[2-(2-methylpyrazol-3-yl)ethyl]-1-propylpyrrole-2-carboxamide
CID 103007206
4-bromo-1-propyl-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]pyrrole-2-carboxamide
CID 79351058

Frequently Asked Questions

What is the IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-propylpyrrole-2-carboxamide?
The IUPAC name of N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-propylpyrrole-2-carboxamide (CID 81093916) is N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-propylpyrrole-2-carboxamide.
What is the SMILES notation for N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-propylpyrrole-2-carboxamide?
The canonical SMILES for N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-propylpyrrole-2-carboxamide is CCCn1cc(Br)cc1C(=O)NCc1ccc(CN)cc1.
What is the InChIKey of N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-propylpyrrole-2-carboxamide?
The InChIKey is YWXPEXPYFFPRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O/c1-2-7-20-11-14(17)8-15(20)16(21)19-10-13-5-3-12(9-18)4-6-13/h3-6,8,11H,2,7,9-10,18H2,1H3,(H,19,21).
What are the key properties of N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-propylpyrrole-2-carboxamide?
N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-propylpyrrole-2-carboxamide has a molecular weight of 350.26 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-1-propylpyrrole-2-carboxamide is sourced from PubChem (CID 81093916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).