N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclopropylpropan-1-amine

C16H24BrNO2 — CID 115639614

IUPACN-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclopropylpropan-1-amine
SMILESCCOc1c(Br)cc(CNCCCC2CC2)cc1OC
InChIInChI=1S/C16H24BrNO2/c1-3-20-16-14(17)9-13(10-15(16)19-2)11-18-8-4-5-12-6-7-12/h9-10,12,18H,3-8,11H2,1-2H3
InChIKeyAMYZTRZPRJGAGE-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.14
Rot. Bonds9

About N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclopropylpropan-1-amine

N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclopropylpropan-1-amine (PubChem CID 115639614) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclopropylpropan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclopropylpropan-1-amine
PubChem CID115639614
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC NameN-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclopropylpropan-1-amine
SMILESCCOc1c(Br)cc(CNCCCC2CC2)cc1OC
InChIInChI=1S/C16H24BrNO2/c1-3-20-16-14(17)9-13(10-15(16)19-2)11-18-8-4-5-12-6-7-12/h9-10,12,18H,3-8,11H2,1-2H3
InChIKeyAMYZTRZPRJGAGE-UHFFFAOYSA-N
XLogP4.14
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-cyclopropyl-N-[(3,4,5-trimethoxyphenyl)methyl]propan-1-amine
CID 115639480
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]pentan-1-amine;hydrochloride
CID 17292240
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-methylsulfanylpropan-1-amine
CID 63982106
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1-(2-methylcyclopropyl)methanamine
CID 115594116
3-cyclopropyl-N-[(3,4-dimethoxyphenyl)methyl]propan-1-amine
CID 115639482
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-1,1-dicyclopropylmethanamine
CID 43622939
2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]ethyl carbamate
CID 83210828
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]but-2-yn-1-amine
CID 115866429
N'-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-N-methylpropane-1,3-diamine
CID 29241878
4-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylamino]-1-methoxybutan-2-ol
CID 103876432
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride
CID 17291767
5-[(3-bromo-4,5-diethoxyphenyl)methylamino]pentan-1-ol
CID 17211678

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclopropylpropan-1-amine?
The IUPAC name of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclopropylpropan-1-amine (CID 115639614) is N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclopropylpropan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclopropylpropan-1-amine?
The canonical SMILES for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclopropylpropan-1-amine is CCOc1c(Br)cc(CNCCCC2CC2)cc1OC.
What is the InChIKey of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclopropylpropan-1-amine?
The InChIKey is AMYZTRZPRJGAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-3-20-16-14(17)9-13(10-15(16)19-2)11-18-8-4-5-12-6-7-12/h9-10,12,18H,3-8,11H2,1-2H3.
What are the key properties of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclopropylpropan-1-amine?
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclopropylpropan-1-amine has a molecular weight of 342.28 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-3-cyclopropylpropan-1-amine is sourced from PubChem (CID 115639614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).