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

C13H18BrFN2 — CID 54883966

IUPAC1-(4-bromo-2-fluorophenyl)-N-(cyclopropylmethyl)-N-methylethane-1,2-diamine
SMILESCN(CC1CC1)C(CN)c1ccc(Br)cc1F
InChIInChI=1S/C13H18BrFN2/c1-17(8-9-2-3-9)13(7-16)11-5-4-10(14)6-12(11)15/h4-6,9,13H,2-3,7-8,16H2,1H3
InChIKeyMZZAGLKWBDCITF-UHFFFAOYSA-N
MW301.20 g/mol
LogP2.93
Rot. Bonds5

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

1-(4-bromo-2-fluorophenyl)-N-(cyclopropylmethyl)-N-methylethane-1,2-diamine (PubChem CID 54883966) has the molecular formula C13H18BrFN2 and a molecular weight of 301.20 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-N-(cyclopropylmethyl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-N-(cyclopropylmethyl)-N-methylethane-1,2-diamine
PubChem CID54883966
Molecular FormulaC13H18BrFN2
Molecular Weight301.20 g/mol
Exact Mass300.06
IUPAC Name1-(4-bromo-2-fluorophenyl)-N-(cyclopropylmethyl)-N-methylethane-1,2-diamine
SMILESCN(CC1CC1)C(CN)c1ccc(Br)cc1F
InChIInChI=1S/C13H18BrFN2/c1-17(8-9-2-3-9)13(7-16)11-5-4-10(14)6-12(11)15/h4-6,9,13H,2-3,7-8,16H2,1H3
InChIKeyMZZAGLKWBDCITF-UHFFFAOYSA-N
XLogP2.93
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.20
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-bromo-2-fluorophenyl)-N-[2-(dimethylamino)ethyl]-N-methylethane-1,2-diamine
CID 63694470
1-(4-bromo-2-fluorophenyl)-N-methyl-N-(1-methylpiperidin-3-yl)ethane-1,2-diamine
CID 62545332
N-benzyl-1-(4-bromo-2-fluorophenyl)-N-methylethane-1,2-diamine
CID 43364608
N-(cyclopropylmethyl)-1-(2,3-difluorophenyl)-N-methylethane-1,2-diamine
CID 63668937
1-(4-bromo-2-fluorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylethane-1,2-diamine
CID 43648660
1-(4-bromo-2-fluorophenyl)-N-cyclopropyl-N-propylethane-1,2-diamine
CID 43270201
1-(5-bromo-2-fluorophenyl)-N-(cyclopropylmethyl)-N-propylethane-1,2-diamine
CID 61440999
1-(4-bromo-2-fluorophenyl)-N-(2-ethoxyethyl)-N-methylethane-1,2-diamine
CID 81059193
1-(4-bromo-2-fluorophenyl)-N-butan-2-yl-N-methylethane-1,2-diamine
CID 43272757
1-(3-bromo-4-fluorophenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine
CID 55250020
1-(3-bromo-4-fluorophenyl)-N-(cyclobutylmethyl)-N-methylethane-1,2-diamine
CID 62860214
1-(4-bromo-2-fluorophenyl)-N-[(3-chlorophenyl)methyl]-N-methylethane-1,2-diamine
CID 61413518

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-N-(cyclopropylmethyl)-N-methylethane-1,2-diamine?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-N-(cyclopropylmethyl)-N-methylethane-1,2-diamine (CID 54883966) is 1-(4-bromo-2-fluorophenyl)-N-(cyclopropylmethyl)-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-N-(cyclopropylmethyl)-N-methylethane-1,2-diamine?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-N-(cyclopropylmethyl)-N-methylethane-1,2-diamine is CN(CC1CC1)C(CN)c1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-N-(cyclopropylmethyl)-N-methylethane-1,2-diamine?
The InChIKey is MZZAGLKWBDCITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2/c1-17(8-9-2-3-9)13(7-16)11-5-4-10(14)6-12(11)15/h4-6,9,13H,2-3,7-8,16H2,1H3.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-N-(cyclopropylmethyl)-N-methylethane-1,2-diamine?
1-(4-bromo-2-fluorophenyl)-N-(cyclopropylmethyl)-N-methylethane-1,2-diamine has a molecular weight of 301.20 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-fluorophenyl)-N-(cyclopropylmethyl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 54883966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).