N-[1-(3-bromo-4-propoxyphenyl)-2-cyclopropylethyl]propan-1-amine

C17H26BrNO — CID 104658095

IUPACN-[1-(3-bromo-4-propoxyphenyl)-2-cyclopropylethyl]propan-1-amine
SMILESCCCNC(CC1CC1)c1ccc(OCCC)c(Br)c1
InChIInChI=1S/C17H26BrNO/c1-3-9-19-16(11-13-5-6-13)14-7-8-17(15(18)12-14)20-10-4-2/h7-8,12-13,16,19H,3-6,9-11H2,1-2H3
InChIKeyICVUXBBBZVGZKK-UHFFFAOYSA-N
MW340.31 g/mol
LogP5.08
Rot. Bonds9

About N-[1-(3-bromo-4-propoxyphenyl)-2-cyclopropylethyl]propan-1-amine

N-[1-(3-bromo-4-propoxyphenyl)-2-cyclopropylethyl]propan-1-amine (PubChem CID 104658095) has the molecular formula C17H26BrNO and a molecular weight of 340.31 g/mol. Its IUPAC name is N-[1-(3-bromo-4-propoxyphenyl)-2-cyclopropylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-bromo-4-propoxyphenyl)-2-cyclopropylethyl]propan-1-amine
PubChem CID104658095
Molecular FormulaC17H26BrNO
Molecular Weight340.31 g/mol
Exact Mass339.12
IUPAC NameN-[1-(3-bromo-4-propoxyphenyl)-2-cyclopropylethyl]propan-1-amine
SMILESCCCNC(CC1CC1)c1ccc(OCCC)c(Br)c1
InChIInChI=1S/C17H26BrNO/c1-3-9-19-16(11-13-5-6-13)14-7-8-17(15(18)12-14)20-10-4-2/h7-8,12-13,16,19H,3-6,9-11H2,1-2H3
InChIKeyICVUXBBBZVGZKK-UHFFFAOYSA-N
XLogP5.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.31
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromo-4-propoxyphenyl)-cyclobutylmethyl]propan-1-amine
CID 104658099
N-[1-(3-bromo-4-methylphenyl)-2-cyclopentylethyl]propan-1-amine
CID 115847441
2-bromo-4-[bromo(cyclopropyl)methyl]-1-propoxybenzene
CID 104662081
2-bromo-4-(1-chloro-2-cyclopentylethyl)-1-propoxybenzene
CID 104661944
N-[1-(3-bromo-4-propoxyphenyl)-2,2,2-trifluoroethyl]propan-1-amine
CID 104658111
N-[(3-bromo-4-propoxyphenyl)-cyclohexylmethyl]ethanamine
CID 104658059
N-[1-(4-bromo-3-chlorophenyl)-2-(oxan-4-yl)ethyl]propan-1-amine
CID 115847097
1-[3-bromo-4-(2-methoxyethoxy)phenyl]-2-cyclopentyl-N-methylethanamine
CID 104658264
1-[3-bromo-4-(2-cyclopropylethoxy)phenyl]-N-ethylethanamine
CID 106202199
N-[2-cyclohexyl-1-(3,4-dimethylphenyl)ethyl]propan-1-amine
CID 43493979
N-[2-cyclopropyl-1-(2,4-dibromophenyl)ethyl]propan-1-amine
CID 107945969
N-[1-[3-bromo-4-(2-ethoxyethoxy)phenyl]ethyl]propan-1-amine
CID 55131505

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromo-4-propoxyphenyl)-2-cyclopropylethyl]propan-1-amine?
The IUPAC name of N-[1-(3-bromo-4-propoxyphenyl)-2-cyclopropylethyl]propan-1-amine (CID 104658095) is N-[1-(3-bromo-4-propoxyphenyl)-2-cyclopropylethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3-bromo-4-propoxyphenyl)-2-cyclopropylethyl]propan-1-amine?
The canonical SMILES for N-[1-(3-bromo-4-propoxyphenyl)-2-cyclopropylethyl]propan-1-amine is CCCNC(CC1CC1)c1ccc(OCCC)c(Br)c1.
What is the InChIKey of N-[1-(3-bromo-4-propoxyphenyl)-2-cyclopropylethyl]propan-1-amine?
The InChIKey is ICVUXBBBZVGZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO/c1-3-9-19-16(11-13-5-6-13)14-7-8-17(15(18)12-14)20-10-4-2/h7-8,12-13,16,19H,3-6,9-11H2,1-2H3.
What are the key properties of N-[1-(3-bromo-4-propoxyphenyl)-2-cyclopropylethyl]propan-1-amine?
N-[1-(3-bromo-4-propoxyphenyl)-2-cyclopropylethyl]propan-1-amine has a molecular weight of 340.31 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromo-4-propoxyphenyl)-2-cyclopropylethyl]propan-1-amine is sourced from PubChem (CID 104658095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).