N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride

C18H22BrClFNO — CID 17291422

IUPACN-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
SMILESCCC(C)NCc1cc(Br)ccc1OCc1ccc(F)cc1.Cl
InChIInChI=1S/C18H21BrFNO.ClH/c1-3-13(2)21-11-15-10-16(19)6-9-18(15)22-12-14-4-7-17(20)8-5-14;/h4-10,13,21H,3,11-12H2,1-2H3;1H
InChIKeyVXHYIGGESQNZIH-UHFFFAOYSA-N
MW402.74 g/mol
LogP5.48
Rot. Bonds7

About N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride

N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride (PubChem CID 17291422) has the molecular formula C18H22BrClFNO and a molecular weight of 402.74 g/mol. Its IUPAC name is N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
PubChem CID17291422
Molecular FormulaC18H22BrClFNO
Molecular Weight402.74 g/mol
Exact Mass401.06
IUPAC NameN-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
SMILESCCC(C)NCc1cc(Br)ccc1OCc1ccc(F)cc1.Cl
InChIInChI=1S/C18H21BrFNO.ClH/c1-3-13(2)21-11-15-10-16(19)6-9-18(15)22-12-14-4-7-17(20)8-5-14;/h4-10,13,21H,3,11-12H2,1-2H3;1H
InChIKeyVXHYIGGESQNZIH-UHFFFAOYSA-N
XLogP5.48
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.74
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride 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

(2R)-N-[[5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine
CID 51993891
N-[[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride
CID 17291425
(2S)-N-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 51993671
1-[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]propan-2-amine
CID 60908427
(2S)-N-[[5-bromo-2-[(2-methylphenyl)methoxy]phenyl]methyl]butan-2-amine
CID 51993745
N-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]butan-2-amine
CID 43230665
2-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol;hydrochloride
CID 17289552
N'-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]-N-methylpropane-1,3-diamine;dihydrochloride
CID 17295184
N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]butan-2-amine;hydrochloride
CID 17291397
N-[(5-bromo-2-ethoxyphenyl)methyl]-1-(4-fluorophenyl)methanamine;hydrochloride
CID 2983714
N-[[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]methyl]-4-phenylbutan-2-amine;hydrochloride
CID 17211168
N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclohexanamine
CID 4721508

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride?
The IUPAC name of N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride (CID 17291422) is N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride.
What is the SMILES notation for N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride?
The canonical SMILES for N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride is CCC(C)NCc1cc(Br)ccc1OCc1ccc(F)cc1.Cl.
What is the InChIKey of N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride?
The InChIKey is VXHYIGGESQNZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrFNO.ClH/c1-3-13(2)21-11-15-10-16(19)6-9-18(15)22-12-14-4-7-17(20)8-5-14;/h4-10,13,21H,3,11-12H2,1-2H3;1H.
What are the key properties of N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride?
N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride has a molecular weight of 402.74 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]butan-2-amine;hydrochloride is sourced from PubChem (CID 17291422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).