N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylbutan-1-amine

C16H24BrNO2 — CID 17210603

IUPACN-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylbutan-1-amine
SMILESC=CCOc1c(Br)cc(CNCCC(C)C)cc1OC
InChIInChI=1S/C16H24BrNO2/c1-5-8-20-16-14(17)9-13(10-15(16)19-4)11-18-7-6-12(2)3/h5,9-10,12,18H,1,6-8,11H2,2-4H3
InChIKeyZKUTZCAEHDDJCR-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.16
Rot. Bonds9

About N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylbutan-1-amine

N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylbutan-1-amine (PubChem CID 17210603) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylbutan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylbutan-1-amine
PubChem CID17210603
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC NameN-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylbutan-1-amine
SMILESC=CCOc1c(Br)cc(CNCCC(C)C)cc1OC
InChIInChI=1S/C16H24BrNO2/c1-5-8-20-16-14(17)9-13(10-15(16)19-4)11-18-7-6-12(2)3/h5,9-10,12,18H,1,6-8,11H2,2-4H3
InChIKeyZKUTZCAEHDDJCR-UHFFFAOYSA-N
XLogP4.16
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 ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride
CID 17332395
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]hexan-1-amine;hydrochloride
CID 17291143
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 4724199
N-[[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]methyl]-2-methoxyethanamine
CID 63057850
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-N',N'-dibutylpropane-1,3-diamine
CID 17214767
N-[[3-bromo-5-methoxy-4-(3-methylbut-2-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 63487203
(1S)-N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-1-phenylethanamine
CID 2217269
(1R)-2-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]-1-phenylethanol
CID 8623169
4-[[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120963107
N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]prop-2-en-1-amine;hydrochloride
CID 17291767
N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29223820
N-[(3,5-dimethoxy-4-prop-2-enoxyphenyl)methyl]ethanamine
CID 60888312

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylbutan-1-amine?
The IUPAC name of N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylbutan-1-amine (CID 17210603) is N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylbutan-1-amine.
What is the SMILES notation for N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylbutan-1-amine?
The canonical SMILES for N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylbutan-1-amine is C=CCOc1c(Br)cc(CNCCC(C)C)cc1OC.
What is the InChIKey of N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylbutan-1-amine?
The InChIKey is ZKUTZCAEHDDJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-5-8-20-16-14(17)9-13(10-15(16)19-4)11-18-7-6-12(2)3/h5,9-10,12,18H,1,6-8,11H2,2-4H3.
What are the key properties of N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylbutan-1-amine?
N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylbutan-1-amine has a molecular weight of 342.28 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methyl]-3-methylbutan-1-amine is sourced from PubChem (CID 17210603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).