N-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4,4-trimethylpentan-2-amine

C23H31BrClNO2 — CID 66536901

IUPACN-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4,4-trimethylpentan-2-amine
SMILESCOc1ccc(Br)c(CNC(C)(C)CC(C)(C)C)c1OCc1cccc(Cl)c1
InChIInChI=1S/C23H31BrClNO2/c1-22(2,3)15-23(4,5)26-13-18-19(24)10-11-20(27-6)21(18)28-14-16-8-7-9-17(25)12-16/h7-12,26H,13-15H2,1-6H3
InChIKeyVWFDFNMRNYXJEE-UHFFFAOYSA-N
MW468.86 g/mol
LogP6.99
Rot. Bonds8

About N-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4,4-trimethylpentan-2-amine

N-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4,4-trimethylpentan-2-amine (PubChem CID 66536901) has the molecular formula C23H31BrClNO2 and a molecular weight of 468.86 g/mol. Its IUPAC name is N-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4,4-trimethylpentan-2-amine.

Molecular Properties

Compound NameN-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4,4-trimethylpentan-2-amine
PubChem CID66536901
Molecular FormulaC23H31BrClNO2
Molecular Weight468.86 g/mol
Exact Mass467.12
IUPAC NameN-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4,4-trimethylpentan-2-amine
SMILESCOc1ccc(Br)c(CNC(C)(C)CC(C)(C)C)c1OCc1cccc(Cl)c1
InChIInChI=1S/C23H31BrClNO2/c1-22(2,3)15-23(4,5)26-13-18-19(24)10-11-20(27-6)21(18)28-14-16-8-7-9-17(25)12-16/h7-12,26H,13-15H2,1-6H3
InChIKeyVWFDFNMRNYXJEE-UHFFFAOYSA-N
XLogP6.99
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.86
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4,4-trimethylpentan-2-amine with MolForge

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Related Compounds

4-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]benzoic acid
CID 66543621
2-[[6-bromo-2-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-methylpropan-1-ol
CID 66536755
4-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]butan-1-ol
CID 66536858
N-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-(4-fluorophenyl)methanamine
CID 66536874
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-2-methylbutan-2-amine
CID 66536017
N-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-pyridin-3-ylmethanamine
CID 66537104
5-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methylamino]-2-chlorobenzoic acid
CID 66543799
N-[[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-methylbutan-2-amine
CID 66535949
N-[[6-bromo-3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]-2,5-dichloroaniline
CID 66544069
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-3,5-dichloroaniline
CID 66543309
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-2,5-dichloroaniline
CID 66543312
N-[(6-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]-4-chloroaniline
CID 66543149

Frequently Asked Questions

What is the IUPAC name of N-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4,4-trimethylpentan-2-amine?
The IUPAC name of N-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4,4-trimethylpentan-2-amine (CID 66536901) is N-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4,4-trimethylpentan-2-amine.
What is the SMILES notation for N-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4,4-trimethylpentan-2-amine?
The canonical SMILES for N-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4,4-trimethylpentan-2-amine is COc1ccc(Br)c(CNC(C)(C)CC(C)(C)C)c1OCc1cccc(Cl)c1.
What is the InChIKey of N-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4,4-trimethylpentan-2-amine?
The InChIKey is VWFDFNMRNYXJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrClNO2/c1-22(2,3)15-23(4,5)26-13-18-19(24)10-11-20(27-6)21(18)28-14-16-8-7-9-17(25)12-16/h7-12,26H,13-15H2,1-6H3.
What are the key properties of N-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4,4-trimethylpentan-2-amine?
N-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4,4-trimethylpentan-2-amine has a molecular weight of 468.86 g/mol, XLogP of 6.99, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-bromo-2-[(3-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2,4,4-trimethylpentan-2-amine is sourced from PubChem (CID 66536901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).