N'-[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]-N'-methylethane-1,2-diamine

C14H22BrN3 — CID 117004393

IUPACN'-[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]-N'-methylethane-1,2-diamine
SMILESCc1ccc(N2CCC(N(C)CCN)C2)c(Br)c1
InChIInChI=1S/C14H22BrN3/c1-11-3-4-14(13(15)9-11)18-7-5-12(10-18)17(2)8-6-16/h3-4,9,12H,5-8,10,16H2,1-2H3
InChIKeyCKPJFGLECWWISN-UHFFFAOYSA-N
MW312.25 g/mol
LogP2.23
Rot. Bonds4

About N'-[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]-N'-methylethane-1,2-diamine

N'-[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]-N'-methylethane-1,2-diamine (PubChem CID 117004393) has the molecular formula C14H22BrN3 and a molecular weight of 312.25 g/mol. Its IUPAC name is N'-[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]-N'-methylethane-1,2-diamine
PubChem CID117004393
Molecular FormulaC14H22BrN3
Molecular Weight312.25 g/mol
Exact Mass311.10
IUPAC NameN'-[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]-N'-methylethane-1,2-diamine
SMILESCc1ccc(N2CCC(N(C)CCN)C2)c(Br)c1
InChIInChI=1S/C14H22BrN3/c1-11-3-4-14(13(15)9-11)18-7-5-12(10-18)17(2)8-6-16/h3-4,9,12H,5-8,10,16H2,1-2H3
InChIKeyCKPJFGLECWWISN-UHFFFAOYSA-N
XLogP2.23
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N'-[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]-N'-methylethane-1,2-diamine?
The IUPAC name of N'-[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]-N'-methylethane-1,2-diamine (CID 117004393) is N'-[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]-N'-methylethane-1,2-diamine is Cc1ccc(N2CCC(N(C)CCN)C2)c(Br)c1.
What is the InChIKey of N'-[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]-N'-methylethane-1,2-diamine?
The InChIKey is CKPJFGLECWWISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrN3/c1-11-3-4-14(13(15)9-11)18-7-5-12(10-18)17(2)8-6-16/h3-4,9,12H,5-8,10,16H2,1-2H3.
What are the key properties of N'-[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]-N'-methylethane-1,2-diamine?
N'-[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]-N'-methylethane-1,2-diamine has a molecular weight of 312.25 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]-N'-methylethane-1,2-diamine is sourced from PubChem (CID 117004393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).