N-[[2-[(5-bromo-2-methoxyphenyl)methyl]cyclobutyl]methyl]propan-1-amine

C16H24BrNO — CID 81018146

IUPACN-[[2-[(5-bromo-2-methoxyphenyl)methyl]cyclobutyl]methyl]propan-1-amine
SMILESCCCNCC1CCC1Cc1cc(Br)ccc1OC
InChIInChI=1S/C16H24BrNO/c1-3-8-18-11-13-5-4-12(13)9-14-10-15(17)6-7-16(14)19-2/h6-7,10,12-13,18H,3-5,8-9,11H2,1-2H3
InChIKeyKVPCGHXRWSUFIA-UHFFFAOYSA-N
MW326.28 g/mol
LogP4.03
Rot. Bonds7

About N-[[2-[(5-bromo-2-methoxyphenyl)methyl]cyclobutyl]methyl]propan-1-amine

N-[[2-[(5-bromo-2-methoxyphenyl)methyl]cyclobutyl]methyl]propan-1-amine (PubChem CID 81018146) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is N-[[2-[(5-bromo-2-methoxyphenyl)methyl]cyclobutyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(5-bromo-2-methoxyphenyl)methyl]cyclobutyl]methyl]propan-1-amine
PubChem CID81018146
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC NameN-[[2-[(5-bromo-2-methoxyphenyl)methyl]cyclobutyl]methyl]propan-1-amine
SMILESCCCNCC1CCC1Cc1cc(Br)ccc1OC
InChIInChI=1S/C16H24BrNO/c1-3-8-18-11-13-5-4-12(13)9-14-10-15(17)6-7-16(14)19-2/h6-7,10,12-13,18H,3-5,8-9,11H2,1-2H3
InChIKeyKVPCGHXRWSUFIA-UHFFFAOYSA-N
XLogP4.03
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 54.03
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-[[2-[(5-bromo-2-methoxyphenyl)methyl]cyclobutyl]methyl]ethanamine
CID 81017189
N-[[2-[(5-chloro-2-methoxyphenyl)methyl]cyclobutyl]methyl]propan-1-amine
CID 81017307
N-[[2-[(2-methoxy-5-methylphenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 81026863
2-[(5-bromo-2-methoxyphenyl)methyl]cyclobutan-1-amine
CID 81014703
N-[[2-[(2-methoxyphenyl)methyl]cyclopentyl]methyl]propan-1-amine
CID 81034455
N-[[2-[(5-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine
CID 81034707
N-[[2-(5-bromo-2-methoxyphenyl)cyclopropyl]methyl]propan-1-amine
CID 62708175
[2-[(5-bromo-2-methoxyphenyl)methyl]-4-propylcyclohexyl]methanamine
CID 81012982
4-bromo-2-[(2-bromocyclohexyl)methyl]-1-methoxybenzene
CID 63472769
2-[(5-bromo-2-methoxyphenyl)methyl]-N-methylcyclohexan-1-amine
CID 54971608
N-[[2-[(2-methoxy-5-methylphenyl)methyl]cyclopentyl]methyl]ethanamine
CID 81033186
N-[[2-[(3-fluoro-4-methoxyphenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 81027411

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(5-bromo-2-methoxyphenyl)methyl]cyclobutyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(5-bromo-2-methoxyphenyl)methyl]cyclobutyl]methyl]propan-1-amine (CID 81018146) is N-[[2-[(5-bromo-2-methoxyphenyl)methyl]cyclobutyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(5-bromo-2-methoxyphenyl)methyl]cyclobutyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(5-bromo-2-methoxyphenyl)methyl]cyclobutyl]methyl]propan-1-amine is CCCNCC1CCC1Cc1cc(Br)ccc1OC.
What is the InChIKey of N-[[2-[(5-bromo-2-methoxyphenyl)methyl]cyclobutyl]methyl]propan-1-amine?
The InChIKey is KVPCGHXRWSUFIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-3-8-18-11-13-5-4-12(13)9-14-10-15(17)6-7-16(14)19-2/h6-7,10,12-13,18H,3-5,8-9,11H2,1-2H3.
What are the key properties of N-[[2-[(5-bromo-2-methoxyphenyl)methyl]cyclobutyl]methyl]propan-1-amine?
N-[[2-[(5-bromo-2-methoxyphenyl)methyl]cyclobutyl]methyl]propan-1-amine has a molecular weight of 326.28 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(5-bromo-2-methoxyphenyl)methyl]cyclobutyl]methyl]propan-1-amine is sourced from PubChem (CID 81018146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).