N-[[2-bromo-4-[(2-methylpropylamino)methyl]phenyl]methyl]-N-methyloxolan-3-amine

C17H27BrN2O — CID 102771788

IUPACN-[[2-bromo-4-[(2-methylpropylamino)methyl]phenyl]methyl]-N-methyloxolan-3-amine
SMILESCC(C)CNCc1ccc(CN(C)C2CCOC2)c(Br)c1
InChIInChI=1S/C17H27BrN2O/c1-13(2)9-19-10-14-4-5-15(17(18)8-14)11-20(3)16-6-7-21-12-16/h4-5,8,13,16,19H,6-7,9-12H2,1-3H3
InChIKeyQSDZWWGHWKQLAR-UHFFFAOYSA-N
MW355.32 g/mol
LogP3.42
Rot. Bonds7

About N-[[2-bromo-4-[(2-methylpropylamino)methyl]phenyl]methyl]-N-methyloxolan-3-amine

N-[[2-bromo-4-[(2-methylpropylamino)methyl]phenyl]methyl]-N-methyloxolan-3-amine (PubChem CID 102771788) has the molecular formula C17H27BrN2O and a molecular weight of 355.32 g/mol. Its IUPAC name is N-[[2-bromo-4-[(2-methylpropylamino)methyl]phenyl]methyl]-N-methyloxolan-3-amine.

Molecular Properties

Compound NameN-[[2-bromo-4-[(2-methylpropylamino)methyl]phenyl]methyl]-N-methyloxolan-3-amine
PubChem CID102771788
Molecular FormulaC17H27BrN2O
Molecular Weight355.32 g/mol
Exact Mass354.13
IUPAC NameN-[[2-bromo-4-[(2-methylpropylamino)methyl]phenyl]methyl]-N-methyloxolan-3-amine
SMILESCC(C)CNCc1ccc(CN(C)C2CCOC2)c(Br)c1
InChIInChI=1S/C17H27BrN2O/c1-13(2)9-19-10-14-4-5-15(17(18)8-14)11-20(3)16-6-7-21-12-16/h4-5,8,13,16,19H,6-7,9-12H2,1-3H3
InChIKeyQSDZWWGHWKQLAR-UHFFFAOYSA-N
XLogP3.42
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.32
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-bromo-4-[[cyclobutylmethyl(methyl)amino]methyl]phenyl]methyl]-2-methylpropan-1-amine
CID 102770757
N-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N-methylcyclobutanamine
CID 102771970
N-[[3-bromo-4-[[2,2-difluoroethyl(methyl)amino]methyl]phenyl]methyl]-2-methylpropan-1-amine
CID 102771957
methyl 3-bromo-4-[[methyl(oxolan-3-yl)amino]methyl]benzoate
CID 102768022
N-[[2-fluoro-5-[(2-methylpropylamino)methyl]phenyl]methyl]-N-methylcyclobutanamine
CID 107455700
N-[4-chloro-2-[(2-methylpropylamino)methyl]phenyl]-N-methyloxolan-3-amine
CID 114852955
N-[[3-bromo-4-[[propan-2-yl(propyl)amino]methyl]phenyl]methyl]-2-methylpropan-1-amine
CID 102769543
N-[(4-amino-2-bromophenyl)methyl]-N-methyloxan-4-amine
CID 60790714
N-[[3-bromo-4-(3,3,3-trifluoropropoxymethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 102774007
N-[[2-fluoro-5-[(propan-2-ylamino)methyl]phenyl]methyl]-N-methyloxan-4-amine
CID 107454373
N-[[2-bromo-4-[(propan-2-ylamino)methyl]phenyl]methyl]-N-(2-methylpropyl)cyclopropanamine
CID 102770233
N-methyl-6-[(2-methylpropylamino)methyl]-N-(oxolan-3-yl)pyridin-2-amine
CID 82754420

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-4-[(2-methylpropylamino)methyl]phenyl]methyl]-N-methyloxolan-3-amine?
The IUPAC name of N-[[2-bromo-4-[(2-methylpropylamino)methyl]phenyl]methyl]-N-methyloxolan-3-amine (CID 102771788) is N-[[2-bromo-4-[(2-methylpropylamino)methyl]phenyl]methyl]-N-methyloxolan-3-amine.
What is the SMILES notation for N-[[2-bromo-4-[(2-methylpropylamino)methyl]phenyl]methyl]-N-methyloxolan-3-amine?
The canonical SMILES for N-[[2-bromo-4-[(2-methylpropylamino)methyl]phenyl]methyl]-N-methyloxolan-3-amine is CC(C)CNCc1ccc(CN(C)C2CCOC2)c(Br)c1.
What is the InChIKey of N-[[2-bromo-4-[(2-methylpropylamino)methyl]phenyl]methyl]-N-methyloxolan-3-amine?
The InChIKey is QSDZWWGHWKQLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2O/c1-13(2)9-19-10-14-4-5-15(17(18)8-14)11-20(3)16-6-7-21-12-16/h4-5,8,13,16,19H,6-7,9-12H2,1-3H3.
What are the key properties of N-[[2-bromo-4-[(2-methylpropylamino)methyl]phenyl]methyl]-N-methyloxolan-3-amine?
N-[[2-bromo-4-[(2-methylpropylamino)methyl]phenyl]methyl]-N-methyloxolan-3-amine has a molecular weight of 355.32 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-bromo-4-[(2-methylpropylamino)methyl]phenyl]methyl]-N-methyloxolan-3-amine is sourced from PubChem (CID 102771788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).