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

C22H29BrClNO — CID 17057061

IUPACN-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine
SMILESCC(C)(C)CC(C)(C)NCc1ccc(OCc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C22H29BrClNO/c1-21(2,3)15-22(4,5)25-13-17-8-11-20(19(23)12-17)26-14-16-6-9-18(24)10-7-16/h6-12,25H,13-15H2,1-5H3
InChIKeyGAODTTGEIGECII-UHFFFAOYSA-N
MW438.84 g/mol
LogP6.99
Rot. Bonds7

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

N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine (PubChem CID 17057061) has the molecular formula C22H29BrClNO and a molecular weight of 438.84 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine
PubChem CID17057061
Molecular FormulaC22H29BrClNO
Molecular Weight438.84 g/mol
Exact Mass437.11
IUPAC NameN-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine
SMILESCC(C)(C)CC(C)(C)NCc1ccc(OCc2ccc(Cl)cc2)c(Br)c1
InChIInChI=1S/C22H29BrClNO/c1-21(2,3)15-22(4,5)25-13-17-8-11-20(19(23)12-17)26-14-16-6-9-18(24)10-7-16/h6-12,25H,13-15H2,1-5H3
InChIKeyGAODTTGEIGECII-UHFFFAOYSA-N
XLogP6.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.84
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride
CID 17157143
N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine
CID 17055769
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride
CID 17331337
N-[[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride
CID 17055768
N-[[3-bromo-4-(pyridin-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63062502
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-methylbutan-2-amine
CID 17210747
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17057002
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]butan-1-amine
CID 17056969
(2S)-1-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propan-2-ol
CID 29188023
N-[(3-chloro-4-ethoxyphenyl)methyl]-2,4,4-trimethylpentan-2-amine;hydrochloride
CID 17158461
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]cyclopropanamine;hydrochloride
CID 17057050
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-N',N'-dimethylpropane-1,3-diamine
CID 17057017

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine?
The IUPAC name of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine (CID 17057061) is N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine.
What is the SMILES notation for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine?
The canonical SMILES for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine is CC(C)(C)CC(C)(C)NCc1ccc(OCc2ccc(Cl)cc2)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine?
The InChIKey is GAODTTGEIGECII-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29BrClNO/c1-21(2,3)15-22(4,5)25-13-17-8-11-20(19(23)12-17)26-14-16-6-9-18(24)10-7-16/h6-12,25H,13-15H2,1-5H3.
What are the key properties of N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine?
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine has a molecular weight of 438.84 g/mol, XLogP of 6.99, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine is sourced from PubChem (CID 17057061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).