1-(3-bromo-4-fluorophenyl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine

C16H26BrFN2 — CID 102912496

IUPAC1-(3-bromo-4-fluorophenyl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine
SMILESCC(C)C(CNC(CN)c1ccc(F)c(Br)c1)C(C)C
InChIInChI=1S/C16H26BrFN2/c1-10(2)13(11(3)4)9-20-16(8-19)12-5-6-15(18)14(17)7-12/h5-7,10-11,13,16,20H,8-9,19H2,1-4H3
InChIKeyLAJITCONARQSSJ-UHFFFAOYSA-N
MW345.30 g/mol
LogP4.11
Rot. Bonds7

About 1-(3-bromo-4-fluorophenyl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine

1-(3-bromo-4-fluorophenyl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine (PubChem CID 102912496) has the molecular formula C16H26BrFN2 and a molecular weight of 345.30 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine
PubChem CID102912496
Molecular FormulaC16H26BrFN2
Molecular Weight345.30 g/mol
Exact Mass344.13
IUPAC Name1-(3-bromo-4-fluorophenyl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine
SMILESCC(C)C(CNC(CN)c1ccc(F)c(Br)c1)C(C)C
InChIInChI=1S/C16H26BrFN2/c1-10(2)13(11(3)4)9-20-16(8-19)12-5-6-15(18)14(17)7-12/h5-7,10-11,13,16,20H,8-9,19H2,1-4H3
InChIKeyLAJITCONARQSSJ-UHFFFAOYSA-N
XLogP4.11
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.30
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 1-(3-bromo-4-fluorophenyl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-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-(1-phenylethyl)ethane-1,2-diamine
CID 65193601
1-(3-bromo-4-fluorophenyl)-N-[2-(diethylamino)ethyl]ethane-1,2-diamine
CID 65383347
1-(3-chloro-4-methylphenyl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine
CID 106817559
1-(2,4-difluorophenyl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine
CID 102912601
1-(1,3-benzodioxol-5-yl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine
CID 102912624
1-(3-bromo-4-fluorophenyl)-N-(2-bromophenyl)ethane-1,2-diamine
CID 65383419
2-(3-bromo-4-fluorophenyl)-2-methoxyethanamine
CID 66070724
1-(3-cyclopropylphenyl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine
CID 102912347
1-(3-bromo-4-fluorophenyl)-N-(2-chloro-5-fluorophenyl)ethane-1,2-diamine
CID 107527797
1-(3-fluoro-4-methylphenyl)-N-(2-methoxypropyl)ethane-1,2-diamine
CID 102697233
2-bromo-1-fluoro-4-(1-fluoroethyl)benzene
CID 84686324
[1-(3-bromo-4-fluorophenyl)-3-methylhexyl]hydrazine
CID 105264096

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine (CID 102912496) is 1-(3-bromo-4-fluorophenyl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine is CC(C)C(CNC(CN)c1ccc(F)c(Br)c1)C(C)C.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine?
The InChIKey is LAJITCONARQSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrFN2/c1-10(2)13(11(3)4)9-20-16(8-19)12-5-6-15(18)14(17)7-12/h5-7,10-11,13,16,20H,8-9,19H2,1-4H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine?
1-(3-bromo-4-fluorophenyl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine has a molecular weight of 345.30 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-N-(3-methyl-2-propan-2-ylbutyl)ethane-1,2-diamine is sourced from PubChem (CID 102912496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).