1-[3-bromo-4-(cyclobutylmethoxy)-5-methoxyphenyl]propan-2-amine

C15H22BrNO2 — CID 65459301

IUPAC1-[3-bromo-4-(cyclobutylmethoxy)-5-methoxyphenyl]propan-2-amine
SMILESCOc1cc(CC(C)N)cc(Br)c1OCC1CCC1
InChIInChI=1S/C15H22BrNO2/c1-10(17)6-12-7-13(16)15(14(8-12)18-2)19-9-11-4-3-5-11/h7-8,10-11H,3-6,9,17H2,1-2H3
InChIKeyJVKJBTNDMBZNCJ-UHFFFAOYSA-N
MW328.25 g/mol
LogP3.53
Rot. Bonds6

About 1-[3-bromo-4-(cyclobutylmethoxy)-5-methoxyphenyl]propan-2-amine

1-[3-bromo-4-(cyclobutylmethoxy)-5-methoxyphenyl]propan-2-amine (PubChem CID 65459301) has the molecular formula C15H22BrNO2 and a molecular weight of 328.25 g/mol. Its IUPAC name is 1-[3-bromo-4-(cyclobutylmethoxy)-5-methoxyphenyl]propan-2-amine.

Molecular Properties

Compound Name1-[3-bromo-4-(cyclobutylmethoxy)-5-methoxyphenyl]propan-2-amine
PubChem CID65459301
Molecular FormulaC15H22BrNO2
Molecular Weight328.25 g/mol
Exact Mass327.08
IUPAC Name1-[3-bromo-4-(cyclobutylmethoxy)-5-methoxyphenyl]propan-2-amine
SMILESCOc1cc(CC(C)N)cc(Br)c1OCC1CCC1
InChIInChI=1S/C15H22BrNO2/c1-10(17)6-12-7-13(16)15(14(8-12)18-2)19-9-11-4-3-5-11/h7-8,10-11H,3-6,9,17H2,1-2H3
InChIKeyJVKJBTNDMBZNCJ-UHFFFAOYSA-N
XLogP3.53
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(cyclopentylmethoxy)-3,5-dimethoxyphenyl]propan-2-amine
CID 61343582
1-bromo-5-(bromomethyl)-2-(cyclopentylmethoxy)-3-methoxybenzene
CID 63535191
1-[3-bromo-4-(cyclobutylmethoxy)-5-ethoxyphenyl]butan-2-amine
CID 65459083
1-bromo-5-(chloromethyl)-2-(cyclohexylmethoxy)-3-methoxybenzene
CID 43622731
1-[4-(cyclopentylmethoxy)-3,5-dimethylphenyl]propan-2-amine
CID 61342285
1-bromo-5-(bromomethyl)-2-(cyclobutylmethoxy)-3-ethoxybenzene
CID 65459224
1-[3-bromo-4-(3-fluoropropoxy)-5-methoxyphenyl]propan-2-amine
CID 81113782
1-(3-bromo-4-but-3-ynoxy-5-methoxyphenyl)propan-2-amine
CID 55028065
1-[3,5-dimethoxy-4-(oxolan-2-ylmethoxy)phenyl]propan-2-amine
CID 60906720
1-[3-bromo-5-methoxy-4-(2-methylidenebutoxy)phenyl]propan-2-amine
CID 66038772
5-(bromomethyl)-1-chloro-2-(cyclobutylmethoxy)-3-methoxybenzene
CID 65456921
1-[3-bromo-4-(cyclopropylmethoxy)phenyl]propan-2-amine
CID 63052009

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(cyclobutylmethoxy)-5-methoxyphenyl]propan-2-amine?
The IUPAC name of 1-[3-bromo-4-(cyclobutylmethoxy)-5-methoxyphenyl]propan-2-amine (CID 65459301) is 1-[3-bromo-4-(cyclobutylmethoxy)-5-methoxyphenyl]propan-2-amine.
What is the SMILES notation for 1-[3-bromo-4-(cyclobutylmethoxy)-5-methoxyphenyl]propan-2-amine?
The canonical SMILES for 1-[3-bromo-4-(cyclobutylmethoxy)-5-methoxyphenyl]propan-2-amine is COc1cc(CC(C)N)cc(Br)c1OCC1CCC1.
What is the InChIKey of 1-[3-bromo-4-(cyclobutylmethoxy)-5-methoxyphenyl]propan-2-amine?
The InChIKey is JVKJBTNDMBZNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO2/c1-10(17)6-12-7-13(16)15(14(8-12)18-2)19-9-11-4-3-5-11/h7-8,10-11H,3-6,9,17H2,1-2H3.
What are the key properties of 1-[3-bromo-4-(cyclobutylmethoxy)-5-methoxyphenyl]propan-2-amine?
1-[3-bromo-4-(cyclobutylmethoxy)-5-methoxyphenyl]propan-2-amine has a molecular weight of 328.25 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(cyclobutylmethoxy)-5-methoxyphenyl]propan-2-amine is sourced from PubChem (CID 65459301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).