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

C14H20BrFN2 — CID 62860214

IUPAC1-(3-bromo-4-fluorophenyl)-N-(cyclobutylmethyl)-N-methylethane-1,2-diamine
SMILESCN(CC1CCC1)C(CN)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H20BrFN2/c1-18(9-10-3-2-4-10)14(8-17)11-5-6-13(16)12(15)7-11/h5-7,10,14H,2-4,8-9,17H2,1H3
InChIKeyMNAPUIWIPMWSEI-UHFFFAOYSA-N
MW315.23 g/mol
LogP3.32
Rot. Bonds5

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

1-(3-bromo-4-fluorophenyl)-N-(cyclobutylmethyl)-N-methylethane-1,2-diamine (PubChem CID 62860214) has the molecular formula C14H20BrFN2 and a molecular weight of 315.23 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-N-(cyclobutylmethyl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-N-(cyclobutylmethyl)-N-methylethane-1,2-diamine
PubChem CID62860214
Molecular FormulaC14H20BrFN2
Molecular Weight315.23 g/mol
Exact Mass314.08
IUPAC Name1-(3-bromo-4-fluorophenyl)-N-(cyclobutylmethyl)-N-methylethane-1,2-diamine
SMILESCN(CC1CCC1)C(CN)c1ccc(F)c(Br)c1
InChIInChI=1S/C14H20BrFN2/c1-18(9-10-3-2-4-10)14(8-17)11-5-6-13(16)12(15)7-11/h5-7,10,14H,2-4,8-9,17H2,1H3
InChIKeyMNAPUIWIPMWSEI-UHFFFAOYSA-N
XLogP3.32
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.23
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-fluorophenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine
CID 55250020
N-(cyclobutylmethyl)-1-(3,4-dibromophenyl)-N-methylethane-1,2-diamine
CID 114077367
1-(3-bromo-4-fluorophenyl)-N-cyclopentyl-N-methylethane-1,2-diamine
CID 43266968
1-(3-bromo-4-methoxyphenyl)-N-(cyclopentylmethyl)-N-methylethane-1,2-diamine
CID 63631391
1-(3-bromo-4-methoxyphenyl)-N-(cyclohexylmethyl)-N-methylethane-1,2-diamine
CID 61444308
1-(3-bromo-4-fluorophenyl)-N-cyclohexyl-N-ethylethane-1,2-diamine
CID 43180412
1-(3-bromophenyl)-N-(cyclohexylmethyl)-N-methylethane-1,2-diamine
CID 61444453
N-(cyclobutylmethyl)-1-(3,5-dichlorophenyl)-N-methylethane-1,2-diamine
CID 62860754
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
N-(cyclobutylmethyl)-N-methyl-1-[4-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 62861994
N-(cyclobutylmethyl)-N-methyl-1-(3-methylphenyl)ethane-1,2-diamine
CID 55210490

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-(cyclobutylmethyl)-N-methylethane-1,2-diamine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-(cyclobutylmethyl)-N-methylethane-1,2-diamine (CID 62860214) is 1-(3-bromo-4-fluorophenyl)-N-(cyclobutylmethyl)-N-methylethane-1,2-diamine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-N-(cyclobutylmethyl)-N-methylethane-1,2-diamine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-N-(cyclobutylmethyl)-N-methylethane-1,2-diamine is CN(CC1CCC1)C(CN)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-N-(cyclobutylmethyl)-N-methylethane-1,2-diamine?
The InChIKey is MNAPUIWIPMWSEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrFN2/c1-18(9-10-3-2-4-10)14(8-17)11-5-6-13(16)12(15)7-11/h5-7,10,14H,2-4,8-9,17H2,1H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-N-(cyclobutylmethyl)-N-methylethane-1,2-diamine?
1-(3-bromo-4-fluorophenyl)-N-(cyclobutylmethyl)-N-methylethane-1,2-diamine has a molecular weight of 315.23 g/mol, XLogP of 3.32, 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-(cyclobutylmethyl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 62860214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).