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

C15H19BrN2 — CID 66399282

IUPAC1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]butan-2-amine
SMILESCCC(N)Cc1ccn(Cc2cccc(Br)c2)c1
InChIInChI=1S/C15H19BrN2/c1-2-15(17)9-13-6-7-18(11-13)10-12-4-3-5-14(16)8-12/h3-8,11,15H,2,9-10,17H2,1H3
InChIKeyDLNKOTVFIOUBFW-UHFFFAOYSA-N
MW307.24 g/mol
LogP3.58
Rot. Bonds5

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

1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]butan-2-amine (PubChem CID 66399282) has the molecular formula C15H19BrN2 and a molecular weight of 307.24 g/mol. Its IUPAC name is 1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]butan-2-amine.

Molecular Properties

Compound Name1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]butan-2-amine
PubChem CID66399282
Molecular FormulaC15H19BrN2
Molecular Weight307.24 g/mol
Exact Mass306.07
IUPAC Name1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]butan-2-amine
SMILESCCC(N)Cc1ccn(Cc2cccc(Br)c2)c1
InChIInChI=1S/C15H19BrN2/c1-2-15(17)9-13-6-7-18(11-13)10-12-4-3-5-14(16)8-12/h3-8,11,15H,2,9-10,17H2,1H3
InChIKeyDLNKOTVFIOUBFW-UHFFFAOYSA-N
XLogP3.58
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-[(3-bromo-5-fluorophenyl)methyl]pyrrol-3-yl]butan-2-amine
CID 79709515
1-(3-bromophenyl)butan-2-amine;hydrochloride
CID 170888459
1-[1-[(4-tert-butylphenyl)methyl]pyrrol-3-yl]butan-2-amine
CID 66398431
N-[[1-[(3-bromophenyl)methyl]pyrrol-3-yl]methyl]propan-1-amine
CID 66406962
1-[1-(naphthalen-1-ylmethyl)pyrrol-3-yl]butan-2-amine
CID 66397584
2-[[3-(2-aminobutyl)pyrrol-1-yl]methyl]benzonitrile
CID 66399905
1-[1-[(5-fluoro-2-methylphenyl)methyl]pyrrol-3-yl]butan-2-amine
CID 105375157
1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]-2-methylpropan-1-one
CID 79108990
N-[[1-[(3-bromophenyl)methyl]pyrrol-3-yl]methyl]-2-methoxyethanamine
CID 66404821
1-[1-[(2-methyltetrazol-5-yl)methyl]pyrrol-3-yl]butan-2-amine
CID 107053857
1-[3-(4-bromopyrazol-1-yl)phenyl]butan-2-amine
CID 63943513
1-[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]butan-2-amine
CID 66399693

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]butan-2-amine?
The IUPAC name of 1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]butan-2-amine (CID 66399282) is 1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]butan-2-amine.
What is the SMILES notation for 1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]butan-2-amine?
The canonical SMILES for 1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]butan-2-amine is CCC(N)Cc1ccn(Cc2cccc(Br)c2)c1.
What is the InChIKey of 1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]butan-2-amine?
The InChIKey is DLNKOTVFIOUBFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2/c1-2-15(17)9-13-6-7-18(11-13)10-12-4-3-5-14(16)8-12/h3-8,11,15H,2,9-10,17H2,1H3.
What are the key properties of 1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]butan-2-amine?
1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]butan-2-amine has a molecular weight of 307.24 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-bromophenyl)methyl]pyrrol-3-yl]butan-2-amine is sourced from PubChem (CID 66399282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).