1-(3-bromo-4-fluorophenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine

C15H22BrFN2 — CID 55250020

IUPAC1-(3-bromo-4-fluorophenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine
SMILESCN(CC1CCCC1)C(CN)c1ccc(F)c(Br)c1
InChIInChI=1S/C15H22BrFN2/c1-19(10-11-4-2-3-5-11)15(9-18)12-6-7-14(17)13(16)8-12/h6-8,11,15H,2-5,9-10,18H2,1H3
InChIKeyPOXLJYQFVPIEAB-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.71
Rot. Bonds5

About 1-(3-bromo-4-fluorophenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine

1-(3-bromo-4-fluorophenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine (PubChem CID 55250020) has the molecular formula C15H22BrFN2 and a molecular weight of 329.26 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine
PubChem CID55250020
Molecular FormulaC15H22BrFN2
Molecular Weight329.26 g/mol
Exact Mass328.10
IUPAC Name1-(3-bromo-4-fluorophenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine
SMILESCN(CC1CCCC1)C(CN)c1ccc(F)c(Br)c1
InChIInChI=1S/C15H22BrFN2/c1-19(10-11-4-2-3-5-11)15(9-18)12-6-7-14(17)13(16)8-12/h6-8,11,15H,2-5,9-10,18H2,1H3
InChIKeyPOXLJYQFVPIEAB-UHFFFAOYSA-N
XLogP3.71
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-fluorophenyl)-N-(cyclobutylmethyl)-N-methylethane-1,2-diamine
CID 62860214
N-(cyclobutylmethyl)-1-(3,4-dibromophenyl)-N-methylethane-1,2-diamine
CID 114077367
1-(3-bromo-4-methoxyphenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine
CID 63631391
1-(3-bromo-4-fluorophenyl)-N-cyclopentyl-N-methylethane-1,2-diamine
CID 43266968
1-(3-bromo-4-methoxyphenyl)-N-(cyclohexylmethyl)-N-methylethane-1,2-diamine
CID 61444308
1-(3-bromophenyl)-N-(cyclohexylmethyl)-N-methylethane-1,2-diamine
CID 61444453
1-(3-bromo-4-fluorophenyl)-N-cyclohexyl-N-ethylethane-1,2-diamine
CID 43180412
N-(cyclopropylmethyl)-1-(4-fluorophenyl)-N-methylethane-1,2-diamine
CID 60985647
1-(4-bromo-3-fluorophenyl)-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]ethane-1,2-diamine
CID 81437678
1-(3-bromo-4-chlorophenyl)-N-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine
CID 83231113
1-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-N-methylethane-1,2-diamine
CID 61427687
1-(3-bromo-4-fluorophenyl)-N-methyl-N-(oxan-4-yl)ethane-1,2-diamine
CID 43610904

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine (CID 55250020) is 1-(3-bromo-4-fluorophenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine is CN(CC1CCCC1)C(CN)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine?
The InChIKey is POXLJYQFVPIEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrFN2/c1-19(10-11-4-2-3-5-11)15(9-18)12-6-7-14(17)13(16)8-12/h6-8,11,15H,2-5,9-10,18H2,1H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine?
1-(3-bromo-4-fluorophenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine has a molecular weight of 329.26 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 55250020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).