N-[[3-bromo-4-(pyridin-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine

C17H21BrN2O — CID 63062502

IUPACN-[[3-bromo-4-(pyridin-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccc(OCc2ccncc2)c(Br)c1
InChIInChI=1S/C17H21BrN2O/c1-17(2,3)20-11-14-4-5-16(15(18)10-14)21-12-13-6-8-19-9-7-13/h4-10,20H,11-12H2,1-3H3
InChIKeyQLPWKNZJBMTJSE-UHFFFAOYSA-N
MW349.27 g/mol
LogP4.31
Rot. Bonds5

About N-[[3-bromo-4-(pyridin-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine

N-[[3-bromo-4-(pyridin-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine (PubChem CID 63062502) has the molecular formula C17H21BrN2O and a molecular weight of 349.27 g/mol. Its IUPAC name is N-[[3-bromo-4-(pyridin-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-4-(pyridin-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
PubChem CID63062502
Molecular FormulaC17H21BrN2O
Molecular Weight349.27 g/mol
Exact Mass348.08
IUPAC NameN-[[3-bromo-4-(pyridin-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1ccc(OCc2ccncc2)c(Br)c1
InChIInChI=1S/C17H21BrN2O/c1-17(2,3)20-11-14-4-5-16(15(18)10-14)21-12-13-6-8-19-9-7-13/h4-10,20H,11-12H2,1-3H3
InChIKeyQLPWKNZJBMTJSE-UHFFFAOYSA-N
XLogP4.31
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.27
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-bromo-2-(pyridin-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63057171
2-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]ethanol
CID 63063539
1-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]-2-methylpropan-2-ol
CID 63061654
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2,4,4-trimethylpentan-2-amine
CID 17057061
2-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]acetonitrile
CID 55146051
2-[(3-bromo-4-phenylmethoxyphenyl)methylamino]-2-methylpropan-1-ol;hydrochloride
CID 17157143
N-[[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 114524795
N-[[3-bromo-4-(3,3,3-trifluoropropoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 64552489
N-[[3-bromo-4-(2-chloroprop-2-enoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 55146050
3-bromo-4-(pyridin-4-ylmethoxy)benzoic acid
CID 63050770
3-[2-bromo-4-[(tert-butylamino)methyl]phenoxy]propanamide
CID 63063890
N-[[3-chloro-4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 59768534

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(pyridin-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[3-bromo-4-(pyridin-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine (CID 63062502) is N-[[3-bromo-4-(pyridin-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[3-bromo-4-(pyridin-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[3-bromo-4-(pyridin-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1ccc(OCc2ccncc2)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-(pyridin-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine?
The InChIKey is QLPWKNZJBMTJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O/c1-17(2,3)20-11-14-4-5-16(15(18)10-14)21-12-13-6-8-19-9-7-13/h4-10,20H,11-12H2,1-3H3.
What are the key properties of N-[[3-bromo-4-(pyridin-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine?
N-[[3-bromo-4-(pyridin-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine has a molecular weight of 349.27 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(pyridin-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 63062502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).