N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine

C23H32BrNO — CID 17055271

IUPACN-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine
SMILESCc1ccc(COc2ccc(Br)cc2CNC(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C23H32BrNO/c1-17-7-9-18(10-8-17)15-26-21-12-11-20(24)13-19(21)14-25-23(5,6)16-22(2,3)4/h7-13,25H,14-16H2,1-6H3
InChIKeyXIWUTJXCDSHTMQ-UHFFFAOYSA-N
MW418.42 g/mol
LogP6.64
Rot. Bonds7

About N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine

N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine (PubChem CID 17055271) has the molecular formula C23H32BrNO and a molecular weight of 418.42 g/mol. Its IUPAC name is N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine
PubChem CID17055271
Molecular FormulaC23H32BrNO
Molecular Weight418.42 g/mol
Exact Mass417.17
IUPAC NameN-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine
SMILESCc1ccc(COc2ccc(Br)cc2CNC(C)(C)CC(C)(C)C)cc1
InChIInChI=1S/C23H32BrNO/c1-17-7-9-18(10-8-17)15-26-21-12-11-20(24)13-19(21)14-25-23(5,6)16-22(2,3)4/h7-13,25H,14-16H2,1-6H3
InChIKeyXIWUTJXCDSHTMQ-UHFFFAOYSA-N
XLogP6.64
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.42
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine
CID 17055769
N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride
CID 17055768
2-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methylamino]-2-methylpropan-1-ol;hydrochloride
CID 17289552
N-[[5-bromo-2-(pyridin-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63057171
N-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]-2,5-dimethylaniline
CID 126140521
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1H-1,2,4-triazol-5-amine
CID 17057861
1-[2-[(4-bromophenyl)methoxy]-5-methylphenyl]-N-methylmethanamine
CID 63323232
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]octan-1-amine
CID 17055269
4-bromo-N-[[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]methyl]aniline
CID 126212525
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine
CID 17057061
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-1-pyridin-3-ylmethanamine
CID 17055191
3-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methylamino]-2-methylbenzoic acid
CID 17058270

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine?
The IUPAC name of N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine (CID 17055271) is N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine.
What is the SMILES notation for N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine?
The canonical SMILES for N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine is Cc1ccc(COc2ccc(Br)cc2CNC(C)(C)CC(C)(C)C)cc1.
What is the InChIKey of N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine?
The InChIKey is XIWUTJXCDSHTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BrNO/c1-17-7-9-18(10-8-17)15-26-21-12-11-20(24)13-19(21)14-25-23(5,6)16-22(2,3)4/h7-13,25H,14-16H2,1-6H3.
What are the key properties of N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine?
N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine has a molecular weight of 418.42 g/mol, XLogP of 6.64, 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-methylphenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine is sourced from PubChem (CID 17055271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).