1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine

C17H24BrN3 — CID 104801349

IUPAC1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine
SMILESCCCNC(CCC)c1ccn(Cc2cncc(Br)c2)c1
InChIInChI=1S/C17H24BrN3/c1-3-5-17(20-7-4-2)15-6-8-21(13-15)12-14-9-16(18)11-19-10-14/h6,8-11,13,17,20H,3-5,7,12H2,1-2H3
InChIKeyXACPMZHHRRMVQH-UHFFFAOYSA-N
MW350.30 g/mol
LogP4.53
Rot. Bonds8

About 1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine

1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine (PubChem CID 104801349) has the molecular formula C17H24BrN3 and a molecular weight of 350.30 g/mol. Its IUPAC name is 1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine
PubChem CID104801349
Molecular FormulaC17H24BrN3
Molecular Weight350.30 g/mol
Exact Mass349.12
IUPAC Name1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine
SMILESCCCNC(CCC)c1ccn(Cc2cncc(Br)c2)c1
InChIInChI=1S/C17H24BrN3/c1-3-5-17(20-7-4-2)15-6-8-21(13-15)12-14-9-16(18)11-19-10-14/h6,8-11,13,17,20H,3-5,7,12H2,1-2H3
InChIKeyXACPMZHHRRMVQH-UHFFFAOYSA-N
XLogP4.53
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-propyl-1-[1-(pyridin-3-ylmethyl)pyrrol-3-yl]butan-1-amine
CID 79109290
1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]butan-1-amine
CID 104801337
N-propyl-1-[1-(pyridin-4-ylmethyl)pyrrol-3-yl]butan-1-amine
CID 79108315
1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]ethanamine
CID 104801318
1-[1-[(4-bromophenyl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine
CID 79108311
1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine
CID 79108247
1-[1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine
CID 79109130
1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine
CID 79107982
1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine
CID 79108751
N-ethyl-1-[1-[(4-methylphenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 79108123
1-[1-(2-methoxyethyl)pyrrol-3-yl]-N-propylbutan-1-amine
CID 79109745
N-[[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]methyl]-2-methylpropan-1-amine
CID 104801282

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine?
The IUPAC name of 1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine (CID 104801349) is 1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine.
What is the SMILES notation for 1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine?
The canonical SMILES for 1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine is CCCNC(CCC)c1ccn(Cc2cncc(Br)c2)c1.
What is the InChIKey of 1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine?
The InChIKey is XACPMZHHRRMVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3/c1-3-5-17(20-7-4-2)15-6-8-21(13-15)12-14-9-16(18)11-19-10-14/h6,8-11,13,17,20H,3-5,7,12H2,1-2H3.
What are the key properties of 1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine?
1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine has a molecular weight of 350.30 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine is sourced from PubChem (CID 104801349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).