N-[[3-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine

C18H22BrNO — CID 63500837

IUPACN-[[3-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine
SMILESCc1ccc(COc2c(Br)cccc2CNC(C)C)cc1
InChIInChI=1S/C18H22BrNO/c1-13(2)20-11-16-5-4-6-17(19)18(16)21-12-15-9-7-14(3)8-10-15/h4-10,13,20H,11-12H2,1-3H3
InChIKeyQYBAWPKIXXNZPA-UHFFFAOYSA-N
MW348.28 g/mol
LogP4.83
Rot. Bonds6

About N-[[3-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine

N-[[3-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine (PubChem CID 63500837) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is N-[[3-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine
PubChem CID63500837
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC NameN-[[3-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine
SMILESCc1ccc(COc2c(Br)cccc2CNC(C)C)cc1
InChIInChI=1S/C18H22BrNO/c1-13(2)20-11-16-5-4-6-17(19)18(16)21-12-15-9-7-14(3)8-10-15/h4-10,13,20H,11-12H2,1-3H3
InChIKeyQYBAWPKIXXNZPA-UHFFFAOYSA-N
XLogP4.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]ethanol
CID 61390427
N-[[3-bromo-2-(ethoxymethoxy)phenyl]methyl]propan-2-amine
CID 65369454
N-[[3-bromo-2-(3-fluoropropoxy)phenyl]methyl]propan-2-amine
CID 81105855
6-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol
CID 107702494
1-[3-bromo-2-[(3,5-dimethylphenyl)methoxy]phenyl]-N-methylmethanamine
CID 61390155
N-[[3,5-dichloro-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine
CID 17156494
N-[[3-bromo-2-[2-(3-methylbutoxy)ethoxy]phenyl]methyl]propan-2-amine
CID 61483984
N-[[3-bromo-2-[(1-ethylimidazol-2-yl)methoxy]phenyl]methyl]propan-2-amine
CID 62737335
N-[[5-methyl-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine
CID 63486234
N-[(3-bromo-2-hept-6-enoxyphenyl)methyl]propan-2-amine
CID 107006128
methyl 4-[2-bromo-6-[(propan-2-ylamino)methyl]phenoxy]butanoate
CID 61390517
N-[(2-bromophenyl)methyl]propan-2-amine
CID 11988160

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine (CID 63500837) is N-[[3-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine is Cc1ccc(COc2c(Br)cccc2CNC(C)C)cc1.
What is the InChIKey of N-[[3-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine?
The InChIKey is QYBAWPKIXXNZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-13(2)20-11-16-5-4-6-17(19)18(16)21-12-15-9-7-14(3)8-10-15/h4-10,13,20H,11-12H2,1-3H3.
What are the key properties of N-[[3-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine?
N-[[3-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine has a molecular weight of 348.28 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 63500837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).