N-[[2-[(3-bromophenoxy)methyl]phenyl]methyl]-2-methylpropan-1-amine

C18H22BrNO — CID 63498759

IUPACN-[[2-[(3-bromophenoxy)methyl]phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccccc1COc1cccc(Br)c1
InChIInChI=1S/C18H22BrNO/c1-14(2)11-20-12-15-6-3-4-7-16(15)13-21-18-9-5-8-17(19)10-18/h3-10,14,20H,11-13H2,1-2H3
InChIKeyWSMIJVZDCYSIHG-UHFFFAOYSA-N
MW348.28 g/mol
LogP4.77
Rot. Bonds7

About N-[[2-[(3-bromophenoxy)methyl]phenyl]methyl]-2-methylpropan-1-amine

N-[[2-[(3-bromophenoxy)methyl]phenyl]methyl]-2-methylpropan-1-amine (PubChem CID 63498759) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is N-[[2-[(3-bromophenoxy)methyl]phenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-[(3-bromophenoxy)methyl]phenyl]methyl]-2-methylpropan-1-amine
PubChem CID63498759
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC NameN-[[2-[(3-bromophenoxy)methyl]phenyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccccc1COc1cccc(Br)c1
InChIInChI=1S/C18H22BrNO/c1-14(2)11-20-12-15-6-3-4-7-16(15)13-21-18-9-5-8-17(19)10-18/h3-10,14,20H,11-13H2,1-2H3
InChIKeyWSMIJVZDCYSIHG-UHFFFAOYSA-N
XLogP4.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-[(2-bromophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 63486878
N-[[5-bromo-2-(3-bromophenoxy)-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 63487635
2-[2-[(3-bromophenoxy)methyl]phenyl]-N-methylethanamine
CID 115464862
N-[[3-[(2-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17291308
N-[[2-(3-bromophenoxy)-5-chloro-4-pyridinyl]methyl]-2-methylpropan-1-amine
CID 114928291
N-[[3-(3-bromophenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine
CID 105075392
N-[[5-[(3-bromophenyl)methoxy]-2-pyridinyl]methyl]-2-methylpropan-1-amine
CID 79788995
2-[2-(3-bromophenoxy)ethyl]-N-(2-methylpropyl)pentan-1-amine
CID 63521320
N-[[1-[2-(3-bromophenoxy)ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 62458300
N-[[2-(3,3-dimethylbutoxymethyl)phenyl]methyl]-2-methylpropan-1-amine
CID 66227505
N-[[2-(4-bromophenoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63553106
N-[[4-[(3-bromophenoxy)methyl]phenyl]methyl]propan-2-amine
CID 63498401

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3-bromophenoxy)methyl]phenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[2-[(3-bromophenoxy)methyl]phenyl]methyl]-2-methylpropan-1-amine (CID 63498759) is N-[[2-[(3-bromophenoxy)methyl]phenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[2-[(3-bromophenoxy)methyl]phenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[2-[(3-bromophenoxy)methyl]phenyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccccc1COc1cccc(Br)c1.
What is the InChIKey of N-[[2-[(3-bromophenoxy)methyl]phenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is WSMIJVZDCYSIHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-14(2)11-20-12-15-6-3-4-7-16(15)13-21-18-9-5-8-17(19)10-18/h3-10,14,20H,11-13H2,1-2H3.
What are the key properties of N-[[2-[(3-bromophenoxy)methyl]phenyl]methyl]-2-methylpropan-1-amine?
N-[[2-[(3-bromophenoxy)methyl]phenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 348.28 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3-bromophenoxy)methyl]phenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63498759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).