[3-bromo-5-ethoxy-4-(2-methylidenebutoxy)phenyl]methanamine

C14H20BrNO2 — CID 66045664

IUPAC[3-bromo-5-ethoxy-4-(2-methylidenebutoxy)phenyl]methanamine
SMILESC=C(CC)COc1c(Br)cc(CN)cc1OCC
InChIInChI=1S/C14H20BrNO2/c1-4-10(3)9-18-14-12(15)6-11(8-16)7-13(14)17-5-2/h6-7H,3-5,8-9,16H2,1-2H3
InChIKeyKNRBFWUKORYCNZ-UHFFFAOYSA-N
MW314.22 g/mol
LogP3.65
Rot. Bonds7

About [3-bromo-5-ethoxy-4-(2-methylidenebutoxy)phenyl]methanamine

[3-bromo-5-ethoxy-4-(2-methylidenebutoxy)phenyl]methanamine (PubChem CID 66045664) has the molecular formula C14H20BrNO2 and a molecular weight of 314.22 g/mol. Its IUPAC name is [3-bromo-5-ethoxy-4-(2-methylidenebutoxy)phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-5-ethoxy-4-(2-methylidenebutoxy)phenyl]methanamine
PubChem CID66045664
Molecular FormulaC14H20BrNO2
Molecular Weight314.22 g/mol
Exact Mass313.07
IUPAC Name[3-bromo-5-ethoxy-4-(2-methylidenebutoxy)phenyl]methanamine
SMILESC=C(CC)COc1c(Br)cc(CN)cc1OCC
InChIInChI=1S/C14H20BrNO2/c1-4-10(3)9-18-14-12(15)6-11(8-16)7-13(14)17-5-2/h6-7H,3-5,8-9,16H2,1-2H3
InChIKeyKNRBFWUKORYCNZ-UHFFFAOYSA-N
XLogP3.65
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine
CID 60888518
(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methanamine
CID 60888713
3-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]propanamide
CID 43626862
1-[3-bromo-5-methoxy-4-(2-methylidenebutoxy)phenyl]propan-2-amine
CID 66038772
2-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]-N-cyclopropyl-N-methylacetamide
CID 61488931
[3-bromo-4-(2-chloroprop-2-enoxy)-5-methoxyphenyl]methanamine
CID 60889264
1-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]-3-methoxypropan-2-ol
CID 63929810
1-[3-bromo-5-methoxy-4-(2-methylidenebutoxy)phenyl]-N-methylmethanamine
CID 66045193
[3-bromo-5-ethoxy-4-(2-methoxypropoxy)phenyl]methanamine
CID 113382696
(3-bromo-5-ethoxy-4-hept-6-enoxyphenyl)methanamine
CID 107006117
1-bromo-5-(bromomethyl)-2,3-diethoxybenzene
CID 43627282
[3-bromo-4-[(5-bromo-2-pyridinyl)methoxy]-5-ethoxyphenyl]methanamine
CID 104796211

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-ethoxy-4-(2-methylidenebutoxy)phenyl]methanamine?
The IUPAC name of [3-bromo-5-ethoxy-4-(2-methylidenebutoxy)phenyl]methanamine (CID 66045664) is [3-bromo-5-ethoxy-4-(2-methylidenebutoxy)phenyl]methanamine.
What is the SMILES notation for [3-bromo-5-ethoxy-4-(2-methylidenebutoxy)phenyl]methanamine?
The canonical SMILES for [3-bromo-5-ethoxy-4-(2-methylidenebutoxy)phenyl]methanamine is C=C(CC)COc1c(Br)cc(CN)cc1OCC.
What is the InChIKey of [3-bromo-5-ethoxy-4-(2-methylidenebutoxy)phenyl]methanamine?
The InChIKey is KNRBFWUKORYCNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO2/c1-4-10(3)9-18-14-12(15)6-11(8-16)7-13(14)17-5-2/h6-7H,3-5,8-9,16H2,1-2H3.
What are the key properties of [3-bromo-5-ethoxy-4-(2-methylidenebutoxy)phenyl]methanamine?
[3-bromo-5-ethoxy-4-(2-methylidenebutoxy)phenyl]methanamine has a molecular weight of 314.22 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-ethoxy-4-(2-methylidenebutoxy)phenyl]methanamine is sourced from PubChem (CID 66045664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).