1-(3-bromo-4-fluorophenyl)-N-butan-2-yl-N-butylethane-1,2-diamine

C16H26BrFN2 — CID 63465037

IUPAC1-(3-bromo-4-fluorophenyl)-N-butan-2-yl-N-butylethane-1,2-diamine
SMILESCCCCN(C(C)CC)C(CN)c1ccc(F)c(Br)c1
InChIInChI=1S/C16H26BrFN2/c1-4-6-9-20(12(3)5-2)16(11-19)13-7-8-15(18)14(17)10-13/h7-8,10,12,16H,4-6,9,11,19H2,1-3H3
InChIKeyGVMFUTSMZKUMIX-UHFFFAOYSA-N
MW345.30 g/mol
LogP4.49
Rot. Bonds8

About 1-(3-bromo-4-fluorophenyl)-N-butan-2-yl-N-butylethane-1,2-diamine

1-(3-bromo-4-fluorophenyl)-N-butan-2-yl-N-butylethane-1,2-diamine (PubChem CID 63465037) has the molecular formula C16H26BrFN2 and a molecular weight of 345.30 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-N-butan-2-yl-N-butylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-N-butan-2-yl-N-butylethane-1,2-diamine
PubChem CID63465037
Molecular FormulaC16H26BrFN2
Molecular Weight345.30 g/mol
Exact Mass344.13
IUPAC Name1-(3-bromo-4-fluorophenyl)-N-butan-2-yl-N-butylethane-1,2-diamine
SMILESCCCCN(C(C)CC)C(CN)c1ccc(F)c(Br)c1
InChIInChI=1S/C16H26BrFN2/c1-4-6-9-20(12(3)5-2)16(11-19)13-7-8-15(18)14(17)10-13/h7-8,10,12,16H,4-6,9,11,19H2,1-3H3
InChIKeyGVMFUTSMZKUMIX-UHFFFAOYSA-N
XLogP4.49
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3-bromo-4-fluorophenyl)-N-butan-2-yl-N-butylethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromo-4-fluorophenyl)-N-propan-2-yl-N-propylethane-1,2-diamine
CID 43269361
N-butan-2-yl-N-butyl-1-(3-chlorophenyl)ethane-1,2-diamine
CID 60710064
1-(3-bromothiophen-2-yl)-N-butan-2-yl-N-butylethane-1,2-diamine
CID 115380378
1-(3-bromo-4-fluorophenyl)-N,N-bis(2-methoxyethyl)ethane-1,2-diamine
CID 60893474
1-(3-bromo-4-chlorophenyl)-N-butan-2-yl-N-ethylethane-1,2-diamine
CID 83231027
1-(3-bromo-4-chlorophenyl)-N-butan-2-yl-N-(2-methoxyethyl)ethane-1,2-diamine
CID 83230949
1-(3-bromo-4-fluorophenyl)-N-methyl-N-(2-methylbutan-2-yl)ethane-1,2-diamine
CID 63983958
1-(4-bromo-3-fluorophenyl)-N-ethyl-N-propan-2-ylethane-1,2-diamine
CID 81436418
(1S)-1-(3-bromo-4-fluorophenyl)pentan-1-amine
CID 146013246
1-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-N-methylethane-1,2-diamine
CID 61427687
(1R)-1-(3-bromo-4-fluorophenyl)pentan-1-amine;hydrochloride
CID 171200915
N'-[1-(3-bromo-4-fluorophenyl)ethyl]-N'-methylethane-1,2-diamine
CID 62915186

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-butan-2-yl-N-butylethane-1,2-diamine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-butan-2-yl-N-butylethane-1,2-diamine (CID 63465037) is 1-(3-bromo-4-fluorophenyl)-N-butan-2-yl-N-butylethane-1,2-diamine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-N-butan-2-yl-N-butylethane-1,2-diamine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-N-butan-2-yl-N-butylethane-1,2-diamine is CCCCN(C(C)CC)C(CN)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-N-butan-2-yl-N-butylethane-1,2-diamine?
The InChIKey is GVMFUTSMZKUMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrFN2/c1-4-6-9-20(12(3)5-2)16(11-19)13-7-8-15(18)14(17)10-13/h7-8,10,12,16H,4-6,9,11,19H2,1-3H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-N-butan-2-yl-N-butylethane-1,2-diamine?
1-(3-bromo-4-fluorophenyl)-N-butan-2-yl-N-butylethane-1,2-diamine has a molecular weight of 345.30 g/mol, XLogP of 4.49, 8 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-butan-2-yl-N-butylethane-1,2-diamine is sourced from PubChem (CID 63465037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).