N-[1-[3-(5-bromo-2-methylphenoxy)phenyl]ethyl]propan-1-amine

C18H22BrNO — CID 107284781

IUPACN-[1-[3-(5-bromo-2-methylphenoxy)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cccc(Oc2cc(Br)ccc2C)c1
InChIInChI=1S/C18H22BrNO/c1-4-10-20-14(3)15-6-5-7-17(11-15)21-18-12-16(19)9-8-13(18)2/h5-9,11-12,14,20H,4,10H2,1-3H3
InChIKeyMTBHYCYMVFSFRE-UHFFFAOYSA-N
MW348.28 g/mol
LogP5.61
Rot. Bonds6

About N-[1-[3-(5-bromo-2-methylphenoxy)phenyl]ethyl]propan-1-amine

N-[1-[3-(5-bromo-2-methylphenoxy)phenyl]ethyl]propan-1-amine (PubChem CID 107284781) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is N-[1-[3-(5-bromo-2-methylphenoxy)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[3-(5-bromo-2-methylphenoxy)phenyl]ethyl]propan-1-amine
PubChem CID107284781
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC NameN-[1-[3-(5-bromo-2-methylphenoxy)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cccc(Oc2cc(Br)ccc2C)c1
InChIInChI=1S/C18H22BrNO/c1-4-10-20-14(3)15-6-5-7-17(11-15)21-18-12-16(19)9-8-13(18)2/h5-9,11-12,14,20H,4,10H2,1-3H3
InChIKeyMTBHYCYMVFSFRE-UHFFFAOYSA-N
XLogP5.61
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.28
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-[3-(4-bromo-2-chlorophenoxy)phenyl]ethyl]propan-1-amine
CID 79166444
N-[1-[3-(2-fluorophenoxy)phenyl]ethyl]propan-1-amine
CID 79167760
N-[1-(4-bromo-2-phenoxyphenyl)ethyl]propan-1-amine
CID 82975716
1-[3-(4-bromo-2-fluorophenoxy)phenyl]-N-ethylethanamine
CID 79167955
N-[1-(3-pyridin-3-yloxyphenyl)ethyl]propan-1-amine
CID 79168443
1-[3-bromo-4-(5-bromo-2-methylphenoxy)phenyl]-N-ethylethanamine
CID 107284790
N-[1-(3-but-3-en-2-yloxyphenyl)ethyl]propan-1-amine
CID 62389853
N-[1-(3-bromophenyl)ethyl]butan-1-amine
CID 43192396
N-ethyl-1-[3-(2,3,6-trimethylphenoxy)phenyl]ethanamine
CID 79166452
2,3-dimethyl-1-[3-[1-(propylamino)ethyl]phenoxy]butan-2-ol
CID 114491732
N-[(1S)-1-(3-methoxyphenyl)ethyl]hexan-1-amine
CID 30052666
(1R)-N-[2-(3-bromophenoxy)ethyl]-1-(3-bromophenyl)ethanamine
CID 81381208

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(5-bromo-2-methylphenoxy)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[3-(5-bromo-2-methylphenoxy)phenyl]ethyl]propan-1-amine (CID 107284781) is N-[1-[3-(5-bromo-2-methylphenoxy)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[3-(5-bromo-2-methylphenoxy)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[3-(5-bromo-2-methylphenoxy)phenyl]ethyl]propan-1-amine is CCCNC(C)c1cccc(Oc2cc(Br)ccc2C)c1.
What is the InChIKey of N-[1-[3-(5-bromo-2-methylphenoxy)phenyl]ethyl]propan-1-amine?
The InChIKey is MTBHYCYMVFSFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-4-10-20-14(3)15-6-5-7-17(11-15)21-18-12-16(19)9-8-13(18)2/h5-9,11-12,14,20H,4,10H2,1-3H3.
What are the key properties of N-[1-[3-(5-bromo-2-methylphenoxy)phenyl]ethyl]propan-1-amine?
N-[1-[3-(5-bromo-2-methylphenoxy)phenyl]ethyl]propan-1-amine has a molecular weight of 348.28 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(5-bromo-2-methylphenoxy)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 107284781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).