[3-bromo-5-ethoxy-4-(oxolan-3-ylmethoxy)phenyl]methanamine

C14H20BrNO3 — CID 61312054

IUPAC[3-bromo-5-ethoxy-4-(oxolan-3-ylmethoxy)phenyl]methanamine
SMILESCCOc1cc(CN)cc(Br)c1OCC1CCOC1
InChIInChI=1S/C14H20BrNO3/c1-2-18-13-6-11(7-16)5-12(15)14(13)19-9-10-3-4-17-8-10/h5-6,10H,2-4,7-9,16H2,1H3
InChIKeyICLRNAMOJOWDPB-UHFFFAOYSA-N
MW330.22 g/mol
LogP2.72
Rot. Bonds6

About [3-bromo-5-ethoxy-4-(oxolan-3-ylmethoxy)phenyl]methanamine

[3-bromo-5-ethoxy-4-(oxolan-3-ylmethoxy)phenyl]methanamine (PubChem CID 61312054) has the molecular formula C14H20BrNO3 and a molecular weight of 330.22 g/mol. Its IUPAC name is [3-bromo-5-ethoxy-4-(oxolan-3-ylmethoxy)phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-5-ethoxy-4-(oxolan-3-ylmethoxy)phenyl]methanamine
PubChem CID61312054
Molecular FormulaC14H20BrNO3
Molecular Weight330.22 g/mol
Exact Mass329.06
IUPAC Name[3-bromo-5-ethoxy-4-(oxolan-3-ylmethoxy)phenyl]methanamine
SMILESCCOc1cc(CN)cc(Br)c1OCC1CCOC1
InChIInChI=1S/C14H20BrNO3/c1-2-18-13-6-11(7-16)5-12(15)14(13)19-9-10-3-4-17-8-10/h5-6,10H,2-4,7-9,16H2,1H3
InChIKeyICLRNAMOJOWDPB-UHFFFAOYSA-N
XLogP2.72
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.22
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-bromo-5-ethoxy-4-(oxan-3-yloxy)phenyl]methanamine
CID 107134317
2-[3,5-dibromo-4-(oxolan-3-ylmethoxy)phenyl]ethanamine
CID 107739535
[3,5-difluoro-4-(oxolan-3-ylmethoxy)phenyl]methanamine
CID 79886568
N-[[3,5-dibromo-4-(oxolan-3-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 107743716
[3-bromo-5-(cyclopropylmethoxy)-4-methoxyphenyl]methanamine
CID 117460838
1-bromo-5-(bromomethyl)-2-(cyclobutylmethoxy)-3-ethoxybenzene
CID 65459224
[3-bromo-4-(cyclobutylmethoxy)-5-ethoxyphenyl]methanol
CID 65459217
(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)methanamine
CID 60888713
2-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]cyclopentan-1-ol
CID 60887933
2-[4-(aminomethyl)-2-bromo-6-ethoxyphenoxy]-N-cyclopropyl-N-methylacetamide
CID 61488931
[3-bromo-5-ethoxy-4-(2-methylprop-2-enoxy)phenyl]methanamine
CID 60888518
[3-bromo-5-ethoxy-4-(2-methylidenebutoxy)phenyl]methanamine
CID 66045664

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-ethoxy-4-(oxolan-3-ylmethoxy)phenyl]methanamine?
The IUPAC name of [3-bromo-5-ethoxy-4-(oxolan-3-ylmethoxy)phenyl]methanamine (CID 61312054) is [3-bromo-5-ethoxy-4-(oxolan-3-ylmethoxy)phenyl]methanamine.
What is the SMILES notation for [3-bromo-5-ethoxy-4-(oxolan-3-ylmethoxy)phenyl]methanamine?
The canonical SMILES for [3-bromo-5-ethoxy-4-(oxolan-3-ylmethoxy)phenyl]methanamine is CCOc1cc(CN)cc(Br)c1OCC1CCOC1.
What is the InChIKey of [3-bromo-5-ethoxy-4-(oxolan-3-ylmethoxy)phenyl]methanamine?
The InChIKey is ICLRNAMOJOWDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO3/c1-2-18-13-6-11(7-16)5-12(15)14(13)19-9-10-3-4-17-8-10/h5-6,10H,2-4,7-9,16H2,1H3.
What are the key properties of [3-bromo-5-ethoxy-4-(oxolan-3-ylmethoxy)phenyl]methanamine?
[3-bromo-5-ethoxy-4-(oxolan-3-ylmethoxy)phenyl]methanamine has a molecular weight of 330.22 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-ethoxy-4-(oxolan-3-ylmethoxy)phenyl]methanamine is sourced from PubChem (CID 61312054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).