N-[[1-[(4-bromophenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine

C15H17BrN2 — CID 66406788

IUPACN-[[1-[(4-bromophenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine
SMILESBrc1ccc(Cn2ccc(CNC3CC3)c2)cc1
InChIInChI=1S/C15H17BrN2/c16-14-3-1-12(2-4-14)10-18-8-7-13(11-18)9-17-15-5-6-15/h1-4,7-8,11,15,17H,5-6,9-10H2
InChIKeyQIVDAWNWGHVMRM-UHFFFAOYSA-N
MW305.22 g/mol
LogP3.55
Rot. Bonds5

About N-[[1-[(4-bromophenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine

N-[[1-[(4-bromophenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine (PubChem CID 66406788) has the molecular formula C15H17BrN2 and a molecular weight of 305.22 g/mol. Its IUPAC name is N-[[1-[(4-bromophenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-[(4-bromophenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine
PubChem CID66406788
Molecular FormulaC15H17BrN2
Molecular Weight305.22 g/mol
Exact Mass304.06
IUPAC NameN-[[1-[(4-bromophenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine
SMILESBrc1ccc(Cn2ccc(CNC3CC3)c2)cc1
InChIInChI=1S/C15H17BrN2/c16-14-3-1-12(2-4-14)10-18-8-7-13(11-18)9-17-15-5-6-15/h1-4,7-8,11,15,17H,5-6,9-10H2
InChIKeyQIVDAWNWGHVMRM-UHFFFAOYSA-N
XLogP3.55
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.22
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[1-[(4-bromophenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine (CID 66406788) is N-[[1-[(4-bromophenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-[(4-bromophenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[1-[(4-bromophenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine is Brc1ccc(Cn2ccc(CNC3CC3)c2)cc1.
What is the InChIKey of N-[[1-[(4-bromophenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine?
The InChIKey is QIVDAWNWGHVMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2/c16-14-3-1-12(2-4-14)10-18-8-7-13(11-18)9-17-15-5-6-15/h1-4,7-8,11,15,17H,5-6,9-10H2.
What are the key properties of N-[[1-[(4-bromophenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine?
N-[[1-[(4-bromophenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine has a molecular weight of 305.22 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(4-bromophenyl)methyl]pyrrol-3-yl]methyl]cyclopropanamine is sourced from PubChem (CID 66406788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).