N-[1-[5-bromo-2-(3,3-dimethylbutoxy)phenyl]ethyl]propan-1-amine

C17H28BrNO — CID 63500522

IUPACN-[1-[5-bromo-2-(3,3-dimethylbutoxy)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cc(Br)ccc1OCCC(C)(C)C
InChIInChI=1S/C17H28BrNO/c1-6-10-19-13(2)15-12-14(18)7-8-16(15)20-11-9-17(3,4)5/h7-8,12-13,19H,6,9-11H2,1-5H3
InChIKeyRTXCWRRMLBBNDV-UHFFFAOYSA-N
MW342.32 g/mol
LogP5.32
Rot. Bonds7

About N-[1-[5-bromo-2-(3,3-dimethylbutoxy)phenyl]ethyl]propan-1-amine

N-[1-[5-bromo-2-(3,3-dimethylbutoxy)phenyl]ethyl]propan-1-amine (PubChem CID 63500522) has the molecular formula C17H28BrNO and a molecular weight of 342.32 g/mol. Its IUPAC name is N-[1-[5-bromo-2-(3,3-dimethylbutoxy)phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-[5-bromo-2-(3,3-dimethylbutoxy)phenyl]ethyl]propan-1-amine
PubChem CID63500522
Molecular FormulaC17H28BrNO
Molecular Weight342.32 g/mol
Exact Mass341.14
IUPAC NameN-[1-[5-bromo-2-(3,3-dimethylbutoxy)phenyl]ethyl]propan-1-amine
SMILESCCCNC(C)c1cc(Br)ccc1OCCC(C)(C)C
InChIInChI=1S/C17H28BrNO/c1-6-10-19-13(2)15-12-14(18)7-8-16(15)20-11-9-17(3,4)5/h7-8,12-13,19H,6,9-11H2,1-5H3
InChIKeyRTXCWRRMLBBNDV-UHFFFAOYSA-N
XLogP5.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.32
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-[5-bromo-2-(3,3,3-trifluoropropoxy)phenyl]ethyl]propan-1-amine
CID 64553534
N-[1-(5-bromo-2-propoxyphenyl)ethyl]propan-1-amine
CID 55068348
N-[1-(5-bromo-2-butoxyphenyl)ethyl]propan-1-amine
CID 63500692
3-[[4-bromo-2-[1-(propylamino)ethyl]phenoxy]methyl]pentan-3-ol
CID 114491939
3-[4-bromo-2-[1-(propylamino)ethyl]phenoxy]-2,2-dimethylpropanoic acid
CID 79621031
N-[1-[5-bromo-2-(1,1,1-trifluoropropan-2-yloxy)phenyl]ethyl]propan-1-amine
CID 82976250
N-[1-[5-bromo-2-(oxan-4-ylmethoxy)phenyl]ethyl]propan-1-amine
CID 62386930
1-[[4-bromo-2-[1-(propylamino)ethyl]phenoxy]methyl]cyclopentan-1-ol
CID 65211126
2-[4-bromo-2-[1-(propylamino)ethyl]phenoxy]-N-ethylacetamide
CID 62393036
N-[1-[5-bromo-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]ethyl]propan-1-amine
CID 62393061
1-[5-bromo-2-(4-methylpentoxy)phenyl]-N-ethylethanamine
CID 82976012
4-bromo-2-(3,3-dimethylbutoxy)-1-methylbenzene
CID 107283981

Frequently Asked Questions

What is the IUPAC name of N-[1-[5-bromo-2-(3,3-dimethylbutoxy)phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[1-[5-bromo-2-(3,3-dimethylbutoxy)phenyl]ethyl]propan-1-amine (CID 63500522) is N-[1-[5-bromo-2-(3,3-dimethylbutoxy)phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[1-[5-bromo-2-(3,3-dimethylbutoxy)phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[1-[5-bromo-2-(3,3-dimethylbutoxy)phenyl]ethyl]propan-1-amine is CCCNC(C)c1cc(Br)ccc1OCCC(C)(C)C.
What is the InChIKey of N-[1-[5-bromo-2-(3,3-dimethylbutoxy)phenyl]ethyl]propan-1-amine?
The InChIKey is RTXCWRRMLBBNDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BrNO/c1-6-10-19-13(2)15-12-14(18)7-8-16(15)20-11-9-17(3,4)5/h7-8,12-13,19H,6,9-11H2,1-5H3.
What are the key properties of N-[1-[5-bromo-2-(3,3-dimethylbutoxy)phenyl]ethyl]propan-1-amine?
N-[1-[5-bromo-2-(3,3-dimethylbutoxy)phenyl]ethyl]propan-1-amine has a molecular weight of 342.32 g/mol, XLogP of 5.32, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[5-bromo-2-(3,3-dimethylbutoxy)phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 63500522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).