N-[1-[5-bromo-2-(oxan-4-ylmethoxy)phenyl]ethyl]propan-1-amine

C17H26BrNO2 — CID 62386930

IUPACN-[1-[5-bromo-2-(oxan-4-ylmethoxy)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cc(Br)ccc1OCC1CCOCC1
InChIInChI=1S/C17H26BrNO2/c1-3-8-19-13(2)16-11-15(18)4-5-17(16)21-12-14-6-9-20-10-7-14/h4-5,11,13-14,19H,3,6-10,12H2,1-2H3
InChIKeyRCMAMNYSLXWSIB-UHFFFAOYSA-N
MW356.30 g/mol
LogP4.32
Rot. Bonds7

About N-[1-[5-bromo-2-(oxan-4-ylmethoxy)phenyl]ethyl]propan-1-amine

N-[1-[5-bromo-2-(oxan-4-ylmethoxy)phenyl]ethyl]propan-1-amine (PubChem CID 62386930) has the molecular formula C17H26BrNO2 and a molecular weight of 356.30 g/mol. Its IUPAC name is N-[1-[5-bromo-2-(oxan-4-ylmethoxy)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[5-bromo-2-(oxan-4-ylmethoxy)phenyl]ethyl]propan-1-amine
PubChem CID62386930
Molecular FormulaC17H26BrNO2
Molecular Weight356.30 g/mol
Exact Mass355.11
IUPAC NameN-[1-[5-bromo-2-(oxan-4-ylmethoxy)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cc(Br)ccc1OCC1CCOCC1
InChIInChI=1S/C17H26BrNO2/c1-3-8-19-13(2)16-11-15(18)4-5-17(16)21-12-14-6-9-20-10-7-14/h4-5,11,13-14,19H,3,6-10,12H2,1-2H3
InChIKeyRCMAMNYSLXWSIB-UHFFFAOYSA-N
XLogP4.32
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[4-bromo-2-(oxolan-3-ylmethoxy)phenyl]ethyl]propan-1-amine
CID 82976457
N-[1-[4-bromo-2-(cyclobutylmethoxy)phenyl]ethyl]propan-1-amine
CID 102947868
1-[5-bromo-2-(cyclopentylmethoxy)phenyl]-N-ethylethanamine
CID 63500340
N-[1-(5-bromo-2-propoxyphenyl)ethyl]propan-1-amine
CID 55068348
N-[1-(5-bromo-2-butoxyphenyl)ethyl]propan-1-amine
CID 63500692
N-[1-[5-bromo-2-(3,3-dimethylbutoxy)phenyl]ethyl]propan-1-amine
CID 63500522
(1R)-1-[5-bromo-2-(oxolan-3-ylmethoxy)phenyl]ethanol
CID 63365892
1-[5-bromo-2-(oxolan-3-ylmethoxy)phenyl]ethanol
CID 62378836
1-[[4-bromo-2-[1-(propylamino)ethyl]phenoxy]methyl]cyclopentan-1-ol
CID 65211126
3-[[4-bromo-2-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol
CID 114491939
N-[1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]ethyl]propan-1-amine
CID 64553534
N-[[5-bromo-2-(oxan-4-ylmethoxy)phenyl]methyl]-2-methylpropan-2-amine
CID 63058191

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-bromo-2-(oxan-4-ylmethoxy)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[5-bromo-2-(oxan-4-ylmethoxy)phenyl]ethyl]propan-1-amine (CID 62386930) is N-[1-[5-bromo-2-(oxan-4-ylmethoxy)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[5-bromo-2-(oxan-4-ylmethoxy)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[5-bromo-2-(oxan-4-ylmethoxy)phenyl]ethyl]propan-1-amine is CCCNC(C)c1cc(Br)ccc1OCC1CCOCC1.
What is the InChIKey of N-[1-[5-bromo-2-(oxan-4-ylmethoxy)phenyl]ethyl]propan-1-amine?
The InChIKey is RCMAMNYSLXWSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO2/c1-3-8-19-13(2)16-11-15(18)4-5-17(16)21-12-14-6-9-20-10-7-14/h4-5,11,13-14,19H,3,6-10,12H2,1-2H3.
What are the key properties of N-[1-[5-bromo-2-(oxan-4-ylmethoxy)phenyl]ethyl]propan-1-amine?
N-[1-[5-bromo-2-(oxan-4-ylmethoxy)phenyl]ethyl]propan-1-amine has a molecular weight of 356.30 g/mol, XLogP of 4.32, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-bromo-2-(oxan-4-ylmethoxy)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 62386930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).