1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine

C18H25BrN2 — CID 79108247

IUPAC1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine
SMILESCCCNC(CCC)c1ccn(Cc2ccccc2Br)c1
InChIInChI=1S/C18H25BrN2/c1-3-7-18(20-11-4-2)16-10-12-21(14-16)13-15-8-5-6-9-17(15)19/h5-6,8-10,12,14,18,20H,3-4,7,11,13H2,1-2H3
InChIKeyLXNYEGQGHJGKOE-UHFFFAOYSA-N
MW349.32 g/mol
LogP5.14
Rot. Bonds8

About 1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine

1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine (PubChem CID 79108247) has the molecular formula C18H25BrN2 and a molecular weight of 349.32 g/mol. Its IUPAC name is 1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine
PubChem CID79108247
Molecular FormulaC18H25BrN2
Molecular Weight349.32 g/mol
Exact Mass348.12
IUPAC Name1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine
SMILESCCCNC(CCC)c1ccn(Cc2ccccc2Br)c1
InChIInChI=1S/C18H25BrN2/c1-3-7-18(20-11-4-2)16-10-12-21(14-16)13-15-8-5-6-9-17(15)19/h5-6,8-10,12,14,18,20H,3-4,7,11,13H2,1-2H3
InChIKeyLXNYEGQGHJGKOE-UHFFFAOYSA-N
XLogP5.14
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.32
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine
CID 79109118
1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]butan-1-ol
CID 79108230
N-propyl-1-[1-(pyridin-4-ylmethyl)pyrrol-3-yl]butan-1-amine
CID 79108315
N-ethyl-1-[1-[(2-methoxyphenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 79108905
1-[1-[(5-bromo-3-pyridinyl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine
CID 104801349
N-propyl-1-[1-(pyridin-3-ylmethyl)pyrrol-3-yl]butan-1-amine
CID 79109290
N-methyl-1-[1-[(2-methylphenyl)methyl]pyrrol-3-yl]butan-1-amine
CID 79109106
1-[1-[(2,3-dichlorophenyl)methyl]pyrrol-3-yl]-N-propylpropan-1-amine
CID 107307292
1-[1-(2-methoxyethyl)pyrrol-3-yl]-N-propylbutan-1-amine
CID 79109745
1-[1-[(4-bromophenyl)methyl]pyrrol-3-yl]-N-ethylbutan-1-amine
CID 79108311
1-[1-[(2,5-dimethylpyrazol-3-yl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine
CID 79108751
1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine
CID 79107982

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine?
The IUPAC name of 1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine (CID 79108247) is 1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine.
What is the SMILES notation for 1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine?
The canonical SMILES for 1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine is CCCNC(CCC)c1ccn(Cc2ccccc2Br)c1.
What is the InChIKey of 1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine?
The InChIKey is LXNYEGQGHJGKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2/c1-3-7-18(20-11-4-2)16-10-12-21(14-16)13-15-8-5-6-9-17(15)19/h5-6,8-10,12,14,18,20H,3-4,7,11,13H2,1-2H3.
What are the key properties of 1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine?
1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine has a molecular weight of 349.32 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2-bromophenyl)methyl]pyrrol-3-yl]-N-propylbutan-1-amine is sourced from PubChem (CID 79108247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).