N-[[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine

C18H22BrNO — CID 63499383

IUPACN-[[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(Br)c1OCc1cccc(C)c1
InChIInChI=1S/C18H22BrNO/c1-3-10-20-12-16-8-5-9-17(19)18(16)21-13-15-7-4-6-14(2)11-15/h4-9,11,20H,3,10,12-13H2,1-2H3
InChIKeyLUIBWPVJJLXQQM-UHFFFAOYSA-N
MW348.28 g/mol
LogP4.84
Rot. Bonds7

About N-[[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine

N-[[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine (PubChem CID 63499383) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is N-[[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
PubChem CID63499383
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC NameN-[[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine
SMILESCCCNCc1cccc(Br)c1OCc1cccc(C)c1
InChIInChI=1S/C18H22BrNO/c1-3-10-20-12-16-8-5-9-17(19)18(16)21-13-15-7-4-6-14(2)11-15/h4-9,11,20H,3,10,12-13H2,1-2H3
InChIKeyLUIBWPVJJLXQQM-UHFFFAOYSA-N
XLogP4.84
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 ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-bromo-2-(pyrimidin-2-ylmethoxy)phenyl]methyl]propan-1-amine
CID 62699146
N-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methyl]butan-1-amine
CID 39455732
3-[[2-methyl-6-(propylaminomethyl)phenoxy]methyl]phenol
CID 115952789
N-[[3-bromo-2-(pyridin-2-ylmethoxy)phenyl]methyl]propan-1-amine
CID 61390714
1-[3-bromo-2-[(3,5-dimethylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 61390155
N-[[3-bromo-2-[2-(dimethylamino)ethoxy]phenyl]methyl]propan-1-amine
CID 61390702
N-[(3-bromo-2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 61390672
N-[[3-bromo-2-(2-propoxyethoxy)phenyl]methyl]propan-1-amine
CID 106450010
N-[[3-bromo-2-(1,2,4-oxadiazol-3-ylmethoxy)phenyl]methyl]propan-1-amine
CID 61390668
N-[[3-bromo-2-(2-methylbutoxy)phenyl]methyl]propan-1-amine
CID 55193645
N-[[3-bromo-2-[2-(diethylamino)ethoxy]phenyl]methyl]propan-1-amine
CID 61390561
N-[(3-bromo-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 61390654

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine (CID 63499383) is N-[[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine is CCCNCc1cccc(Br)c1OCc1cccc(C)c1.
What is the InChIKey of N-[[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine?
The InChIKey is LUIBWPVJJLXQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-3-10-20-12-16-8-5-9-17(19)18(16)21-13-15-7-4-6-14(2)11-15/h4-9,11,20H,3,10,12-13H2,1-2H3.
What are the key properties of N-[[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine?
N-[[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine has a molecular weight of 348.28 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-2-[(3-methylphenyl)methoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 63499383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).