1-N-[(4-bromo-3-fluorophenyl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine

C14H22BrFN2 — CID 81002469

IUPAC1-N-[(4-bromo-3-fluorophenyl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
SMILESCC(C)C(CNCc1ccc(Br)c(F)c1)N(C)C
InChIInChI=1S/C14H22BrFN2/c1-10(2)14(18(3)4)9-17-8-11-5-6-12(15)13(16)7-11/h5-7,10,14,17H,8-9H2,1-4H3
InChIKeyMSOLNPLEMRHKLY-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.26
Rot. Bonds6

About 1-N-[(4-bromo-3-fluorophenyl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine

1-N-[(4-bromo-3-fluorophenyl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine (PubChem CID 81002469) has the molecular formula C14H22BrFN2 and a molecular weight of 317.25 g/mol. Its IUPAC name is 1-N-[(4-bromo-3-fluorophenyl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N-[(4-bromo-3-fluorophenyl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
PubChem CID81002469
Molecular FormulaC14H22BrFN2
Molecular Weight317.25 g/mol
Exact Mass316.10
IUPAC Name1-N-[(4-bromo-3-fluorophenyl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
SMILESCC(C)C(CNCc1ccc(Br)c(F)c1)N(C)C
InChIInChI=1S/C14H22BrFN2/c1-10(2)14(18(3)4)9-17-8-11-5-6-12(15)13(16)7-11/h5-7,10,14,17H,8-9H2,1-4H3
InChIKeyMSOLNPLEMRHKLY-UHFFFAOYSA-N
XLogP3.26
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-N-[(4-bromo-3-fluorophenyl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine with MolForge

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Related Compounds

N-[(4-bromo-3-fluorophenyl)methyl]-2,3-dimethylbutan-1-amine
CID 81436285
2-N,2-N,3-trimethyl-1-N-[(3,4,5-trifluorophenyl)methyl]butane-1,2-diamine
CID 63051526
1-N-[(3-chloro-4-fluorophenyl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 81144020
1-N-[(4-fluorophenyl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 43205416
4-[[[2-(dimethylamino)-3-methylbutyl]amino]methyl]phenol
CID 43205412
4-[(4-bromo-3-fluorophenyl)methylamino]-3-methylbutan-1-ol
CID 81002997
2-N,2-N,3-trimethyl-1-N-[(4-methylphenyl)methyl]butane-1,2-diamine
CID 18804091
N-[(4-bromo-3-fluorophenyl)methyl]-N',N'-dimethylethane-1,2-diamine
CID 81002298
(2R)-N-[(4-bromo-3-fluorophenyl)methyl]-3-methylbutan-2-amine
CID 97357883
1-[(4-bromo-3-fluorophenyl)methylamino]-3-ethylpentan-2-ol
CID 103773684
1-N-[[4-(difluoromethoxy)phenyl]methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 43205421
1-[[(4-bromo-3-fluorophenyl)methylamino]methyl]-N,N-dimethylcyclopentan-1-amine
CID 81002628

Frequently Asked Questions

What is the IUPAC name of 1-N-[(4-bromo-3-fluorophenyl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine?
The IUPAC name of 1-N-[(4-bromo-3-fluorophenyl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine (CID 81002469) is 1-N-[(4-bromo-3-fluorophenyl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine.
What is the SMILES notation for 1-N-[(4-bromo-3-fluorophenyl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine?
The canonical SMILES for 1-N-[(4-bromo-3-fluorophenyl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine is CC(C)C(CNCc1ccc(Br)c(F)c1)N(C)C.
What is the InChIKey of 1-N-[(4-bromo-3-fluorophenyl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine?
The InChIKey is MSOLNPLEMRHKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrFN2/c1-10(2)14(18(3)4)9-17-8-11-5-6-12(15)13(16)7-11/h5-7,10,14,17H,8-9H2,1-4H3.
What are the key properties of 1-N-[(4-bromo-3-fluorophenyl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine?
1-N-[(4-bromo-3-fluorophenyl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine has a molecular weight of 317.25 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(4-bromo-3-fluorophenyl)methyl]-2-N,2-N,3-trimethylbutane-1,2-diamine is sourced from PubChem (CID 81002469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).