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

C17H20BrNO — CID 63941535

IUPACN-[[3-(2-bromo-4-methylphenoxy)phenyl]methyl]propan-2-amine
SMILESCc1ccc(Oc2cccc(CNC(C)C)c2)c(Br)c1
InChIInChI=1S/C17H20BrNO/c1-12(2)19-11-14-5-4-6-15(10-14)20-17-8-7-13(3)9-16(17)18/h4-10,12,19H,11H2,1-3H3
InChIKeyHKQBWVQISUZQGS-UHFFFAOYSA-N
MW334.26 g/mol
LogP5.05
Rot. Bonds5

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

N-[[3-(2-bromo-4-methylphenoxy)phenyl]methyl]propan-2-amine (PubChem CID 63941535) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is N-[[3-(2-bromo-4-methylphenoxy)phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-(2-bromo-4-methylphenoxy)phenyl]methyl]propan-2-amine
PubChem CID63941535
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC NameN-[[3-(2-bromo-4-methylphenoxy)phenyl]methyl]propan-2-amine
SMILESCc1ccc(Oc2cccc(CNC(C)C)c2)c(Br)c1
InChIInChI=1S/C17H20BrNO/c1-12(2)19-11-14-5-4-6-15(10-14)20-17-8-7-13(3)9-16(17)18/h4-10,12,19H,11H2,1-3H3
InChIKeyHKQBWVQISUZQGS-UHFFFAOYSA-N
XLogP5.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.26
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-(2-methylphenoxy)phenyl]methyl]propan-2-amine
CID 63942707
N-[[3-(3-ethylphenoxy)phenyl]methyl]propan-2-amine
CID 63943086
N-[[3-(2,3-difluorophenoxy)phenyl]methyl]propan-2-amine
CID 63943700
1-[3-[2-(2-bromo-4-methylphenoxy)ethoxy]phenyl]-N-methylmethanamine
CID 62460354
N-[[2-(2-bromo-4-methylphenoxy)-5-fluorophenyl]methyl]propan-2-amine
CID 43314300
N-[(3-pyrimidin-2-yloxyphenyl)methyl]propan-2-amine;hydrochloride
CID 17213643
N-[[3-(3,4-difluorophenoxy)phenyl]methyl]propan-2-amine
CID 63942324
N,N-dimethyl-3-[3-[(propan-2-ylamino)methyl]phenoxy]aniline
CID 63942132
N-[[2-(3-methylphenoxy)phenyl]methyl]propan-2-amine
CID 43283112
N-[[3-(3,4-dichlorophenoxy)phenyl]methyl]propan-2-amine
CID 63944292
N-[[3-fluoro-4-(3-fluorophenoxy)phenyl]methyl]propan-2-amine
CID 43283333
N-[[3-(2-nitrophenoxy)phenyl]methyl]propan-2-amine
CID 63942526

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-bromo-4-methylphenoxy)phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-(2-bromo-4-methylphenoxy)phenyl]methyl]propan-2-amine (CID 63941535) is N-[[3-(2-bromo-4-methylphenoxy)phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-(2-bromo-4-methylphenoxy)phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-(2-bromo-4-methylphenoxy)phenyl]methyl]propan-2-amine is Cc1ccc(Oc2cccc(CNC(C)C)c2)c(Br)c1.
What is the InChIKey of N-[[3-(2-bromo-4-methylphenoxy)phenyl]methyl]propan-2-amine?
The InChIKey is HKQBWVQISUZQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-12(2)19-11-14-5-4-6-15(10-14)20-17-8-7-13(3)9-16(17)18/h4-10,12,19H,11H2,1-3H3.
What are the key properties of N-[[3-(2-bromo-4-methylphenoxy)phenyl]methyl]propan-2-amine?
N-[[3-(2-bromo-4-methylphenoxy)phenyl]methyl]propan-2-amine has a molecular weight of 334.26 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-bromo-4-methylphenoxy)phenyl]methyl]propan-2-amine is sourced from PubChem (CID 63941535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).