N-[1-(3-bromophenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine

C12H15BrN2 — CID 79508130

IUPACN-[1-(3-bromophenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine
SMILESCC(NC1=NCCC1)c1cccc(Br)c1
InChIInChI=1S/C12H15BrN2/c1-9(15-12-6-3-7-14-12)10-4-2-5-11(13)8-10/h2,4-5,8-9H,3,6-7H2,1H3,(H,14,15)
InChIKeyBVJWGCFHCYOUIG-UHFFFAOYSA-N
MW267.17 g/mol
LogP3.29
Rot. Bonds2

About N-[1-(3-bromophenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine

N-[1-(3-bromophenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine (PubChem CID 79508130) has the molecular formula C12H15BrN2 and a molecular weight of 267.17 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine
PubChem CID79508130
Molecular FormulaC12H15BrN2
Molecular Weight267.17 g/mol
Exact Mass266.04
IUPAC NameN-[1-(3-bromophenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine
SMILESCC(NC1=NCCC1)c1cccc(Br)c1
InChIInChI=1S/C12H15BrN2/c1-9(15-12-6-3-7-14-12)10-4-2-5-11(13)8-10/h2,4-5,8-9H,3,6-7H2,1H3,(H,14,15)
InChIKeyBVJWGCFHCYOUIG-UHFFFAOYSA-N
XLogP3.29
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.17
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(1S)-1-(3-methylphenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 81361336
N-[(1S)-1-(3-methylphenyl)ethyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 81361412
N-[1-(3-fluorophenyl)ethyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 79508036
N-[(1S)-1-pyridin-4-ylethyl]-2,3,4,5-tetrahydropyridin-6-amine
CID 81406115
N-[1-(3-bromophenyl)ethyl]-3-methylbutan-1-amine
CID 43193038
N-[1-(3-bromophenyl)ethyl]-3-propan-2-ylaniline
CID 43100615
N-[1-(3-bromophenyl)ethyl]pyridin-2-amine
CID 60969828
N-[(1R)-1-(4-fluorophenyl)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 81347228
6-bromo-N-[1-(3-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxin-7-amine
CID 43681824
N-[(1R)-1-(3-bromophenyl)ethyl]cyclooctanamine
CID 28555572
N-[1-(3-bromophenyl)ethyl]-2-fluoroaniline
CID 43194878
N-[1-(3-bromophenyl)ethyl]-2-chloroaniline
CID 43104592

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine (CID 79508130) is N-[1-(3-bromophenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine is CC(NC1=NCCC1)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine?
The InChIKey is BVJWGCFHCYOUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2/c1-9(15-12-6-3-7-14-12)10-4-2-5-11(13)8-10/h2,4-5,8-9H,3,6-7H2,1H3,(H,14,15).
What are the key properties of N-[1-(3-bromophenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine?
N-[1-(3-bromophenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine has a molecular weight of 267.17 g/mol, XLogP of 3.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]-3,4-dihydro-2H-pyrrol-5-amine is sourced from PubChem (CID 79508130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).