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

C17H26BrNO — CID 104658099

IUPACN-[(3-bromo-4-propoxyphenyl)-cyclobutylmethyl]propan-1-amine
SMILESCCCNC(c1ccc(OCCC)c(Br)c1)C1CCC1
InChIInChI=1S/C17H26BrNO/c1-3-10-19-17(13-6-5-7-13)14-8-9-16(15(18)12-14)20-11-4-2/h8-9,12-13,17,19H,3-7,10-11H2,1-2H3
InChIKeyMTWZWQARYWWSIY-UHFFFAOYSA-N
MW340.31 g/mol
LogP5.08
Rot. Bonds8

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

N-[(3-bromo-4-propoxyphenyl)-cyclobutylmethyl]propan-1-amine (PubChem CID 104658099) has the molecular formula C17H26BrNO and a molecular weight of 340.31 g/mol. Its IUPAC name is N-[(3-bromo-4-propoxyphenyl)-cyclobutylmethyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-bromo-4-propoxyphenyl)-cyclobutylmethyl]propan-1-amine
PubChem CID104658099
Molecular FormulaC17H26BrNO
Molecular Weight340.31 g/mol
Exact Mass339.12
IUPAC NameN-[(3-bromo-4-propoxyphenyl)-cyclobutylmethyl]propan-1-amine
SMILESCCCNC(c1ccc(OCCC)c(Br)c1)C1CCC1
InChIInChI=1S/C17H26BrNO/c1-3-10-19-17(13-6-5-7-13)14-8-9-16(15(18)12-14)20-11-4-2/h8-9,12-13,17,19H,3-7,10-11H2,1-2H3
InChIKeyMTWZWQARYWWSIY-UHFFFAOYSA-N
XLogP5.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
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)-cyclohexylmethyl]ethanamine
CID 104658059
N-[1-(3-bromo-4-propoxyphenyl)-2-cyclopropylethyl]propan-1-amine
CID 104658095
N-[(3-bromo-4-methylphenyl)-cycloheptylmethyl]propan-1-amine
CID 105027860
N-[cyclobutyl-(3-propoxyphenyl)methyl]propan-1-amine
CID 105049374
N-[(4-bromo-3-methylphenyl)-cycloheptylmethyl]propan-1-amine
CID 105027651
2-bromo-4-[bromo(cyclopropyl)methyl]-1-propoxybenzene
CID 104662081
N-[cyclopentyl-(3-propoxyphenyl)methyl]propan-1-amine
CID 115778492
N-[(3-bromo-4-ethoxyphenyl)-(4-methylcyclohexyl)methyl]ethanamine
CID 104657639
N-[(3-bromo-4-propoxyphenyl)-(oxan-2-yl)methyl]ethanamine
CID 104658037
1-(3-bromo-4-ethoxyphenyl)-1-cycloheptyl-N-methylmethanamine
CID 104657479
N-[(3-bromo-4-methoxyphenyl)-cyclooctylmethyl]ethanamine
CID 65018549
N-[1-(3-bromo-4-propoxyphenyl)-2,2,2-trifluoroethyl]propan-1-amine
CID 104658111

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-propoxyphenyl)-cyclobutylmethyl]propan-1-amine?
The IUPAC name of N-[(3-bromo-4-propoxyphenyl)-cyclobutylmethyl]propan-1-amine (CID 104658099) is N-[(3-bromo-4-propoxyphenyl)-cyclobutylmethyl]propan-1-amine.
What is the SMILES notation for N-[(3-bromo-4-propoxyphenyl)-cyclobutylmethyl]propan-1-amine?
The canonical SMILES for N-[(3-bromo-4-propoxyphenyl)-cyclobutylmethyl]propan-1-amine is CCCNC(c1ccc(OCCC)c(Br)c1)C1CCC1.
What is the InChIKey of N-[(3-bromo-4-propoxyphenyl)-cyclobutylmethyl]propan-1-amine?
The InChIKey is MTWZWQARYWWSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO/c1-3-10-19-17(13-6-5-7-13)14-8-9-16(15(18)12-14)20-11-4-2/h8-9,12-13,17,19H,3-7,10-11H2,1-2H3.
What are the key properties of N-[(3-bromo-4-propoxyphenyl)-cyclobutylmethyl]propan-1-amine?
N-[(3-bromo-4-propoxyphenyl)-cyclobutylmethyl]propan-1-amine has a molecular weight of 340.31 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-propoxyphenyl)-cyclobutylmethyl]propan-1-amine is sourced from PubChem (CID 104658099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).