N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine

C19H23BrClNO2 — CID 4721356

IUPACN-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
SMILESCOc1cc(CNC(C)(C)C)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C19H23BrClNO2/c1-19(2,3)22-11-13-9-15(20)18(17(10-13)23-4)24-12-14-7-5-6-8-16(14)21/h5-10,22H,11-12H2,1-4H3
InChIKeyKKZVBPNTJDNEFW-UHFFFAOYSA-N
MW412.76 g/mol
LogP5.58
Rot. Bonds6

About N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine

N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine (PubChem CID 4721356) has the molecular formula C19H23BrClNO2 and a molecular weight of 412.76 g/mol. Its IUPAC name is N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
PubChem CID4721356
Molecular FormulaC19H23BrClNO2
Molecular Weight412.76 g/mol
Exact Mass411.06
IUPAC NameN-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
SMILESCOc1cc(CNC(C)(C)C)cc(Br)c1OCc1ccccc1Cl
InChIInChI=1S/C19H23BrClNO2/c1-19(2,3)22-11-13-9-15(20)18(17(10-13)23-4)24-12-14-7-5-6-8-16(14)21/h5-10,22H,11-12H2,1-4H3
InChIKeyKKZVBPNTJDNEFW-UHFFFAOYSA-N
XLogP5.58
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.76
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-phenylhydrazine
CID 169386308
N-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 17056821
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 4718228
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 3546377
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]butan-2-amine;hydrochloride
CID 17291377
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine;hydrochloride
CID 17292621
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]cycloheptanamine
CID 4720191
1-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]propan-2-ol;hydrochloride
CID 17290404
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]butan-1-ol
CID 4716004
2-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylamino]-2-methylpropan-1-ol;hydrochloride
CID 17289549
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]hexan-1-amine;hydrochloride
CID 17291064
1-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]-N-methylmethanamine
CID 107741801

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine (CID 4721356) is N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine is COc1cc(CNC(C)(C)C)cc(Br)c1OCc1ccccc1Cl.
What is the InChIKey of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is KKZVBPNTJDNEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrClNO2/c1-19(2,3)22-11-13-9-15(20)18(17(10-13)23-4)24-12-14-7-5-6-8-16(14)21/h5-10,22H,11-12H2,1-4H3.
What are the key properties of N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine?
N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 412.76 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 4721356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).