N-[1-[4-bromo-2-(cyclobutylmethoxy)phenyl]ethyl]propan-1-amine

C16H24BrNO — CID 102947868

IUPACN-[1-[4-bromo-2-(cyclobutylmethoxy)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Br)cc1OCC1CCC1
InChIInChI=1S/C16H24BrNO/c1-3-9-18-12(2)15-8-7-14(17)10-16(15)19-11-13-5-4-6-13/h7-8,10,12-13,18H,3-6,9,11H2,1-2H3
InChIKeyTUOJGPNXBURXCP-UHFFFAOYSA-N
MW326.28 g/mol
LogP4.69
Rot. Bonds7

About N-[1-[4-bromo-2-(cyclobutylmethoxy)phenyl]ethyl]propan-1-amine

N-[1-[4-bromo-2-(cyclobutylmethoxy)phenyl]ethyl]propan-1-amine (PubChem CID 102947868) has the molecular formula C16H24BrNO and a molecular weight of 326.28 g/mol. Its IUPAC name is N-[1-[4-bromo-2-(cyclobutylmethoxy)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[4-bromo-2-(cyclobutylmethoxy)phenyl]ethyl]propan-1-amine
PubChem CID102947868
Molecular FormulaC16H24BrNO
Molecular Weight326.28 g/mol
Exact Mass325.10
IUPAC NameN-[1-[4-bromo-2-(cyclobutylmethoxy)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1ccc(Br)cc1OCC1CCC1
InChIInChI=1S/C16H24BrNO/c1-3-9-18-12(2)15-8-7-14(17)10-16(15)19-11-13-5-4-6-13/h7-8,10,12-13,18H,3-6,9,11H2,1-2H3
InChIKeyTUOJGPNXBURXCP-UHFFFAOYSA-N
XLogP4.69
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.28
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-bromo-2-(cyclobutylmethoxy)phenyl]-N-ethylethanamine
CID 102947699
N-[1-[4-bromo-2-(oxolan-3-ylmethoxy)phenyl]ethyl]propan-1-amine
CID 82976457
N-[1-[5-bromo-2-(oxan-4-ylmethoxy)phenyl]ethyl]propan-1-amine
CID 62386930
N-[1-[2-(cyclopropylmethoxy)-4-methoxyphenyl]ethyl]propan-1-amine
CID 82000646
1-[5-bromo-2-(cyclopentylmethoxy)phenyl]-N-ethylethanamine
CID 63500340
1-[[5-bromo-2-[1-(propylamino)ethyl]phenoxy]methyl]cyclopentan-1-ol
CID 102947830
1-[5-bromo-2-[1-(propylamino)ethyl]phenoxy]propan-2-ol
CID 102947867
1-[4-bromo-2-(cyclopentylmethoxy)phenyl]ethanol
CID 102948328
(1S)-1-[4-bromo-2-(cyclopropylmethoxy)phenyl]ethanamine
CID 102946973
N-[1-(4-bromo-2-methoxyphenyl)-2-cyclobutylethyl]propan-1-amine
CID 115863765
N-[1-(4-bromo-2-phenoxyphenyl)ethyl]propan-1-amine
CID 82975716
N-[1-[4-bromo-2-(furan-2-ylmethoxy)phenyl]ethyl]propan-1-amine
CID 82975485

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-bromo-2-(cyclobutylmethoxy)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[4-bromo-2-(cyclobutylmethoxy)phenyl]ethyl]propan-1-amine (CID 102947868) is N-[1-[4-bromo-2-(cyclobutylmethoxy)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[4-bromo-2-(cyclobutylmethoxy)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[4-bromo-2-(cyclobutylmethoxy)phenyl]ethyl]propan-1-amine is CCCNC(C)c1ccc(Br)cc1OCC1CCC1.
What is the InChIKey of N-[1-[4-bromo-2-(cyclobutylmethoxy)phenyl]ethyl]propan-1-amine?
The InChIKey is TUOJGPNXBURXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO/c1-3-9-18-12(2)15-8-7-14(17)10-16(15)19-11-13-5-4-6-13/h7-8,10,12-13,18H,3-6,9,11H2,1-2H3.
What are the key properties of N-[1-[4-bromo-2-(cyclobutylmethoxy)phenyl]ethyl]propan-1-amine?
N-[1-[4-bromo-2-(cyclobutylmethoxy)phenyl]ethyl]propan-1-amine has a molecular weight of 326.28 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-bromo-2-(cyclobutylmethoxy)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 102947868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).