N-[(5-bromo-2-methoxy-3,6-dimethylphenyl)-(2,2-dimethylcyclopropyl)methyl]propan-1-amine

C18H28BrNO — CID 107001381

IUPACN-[(5-bromo-2-methoxy-3,6-dimethylphenyl)-(2,2-dimethylcyclopropyl)methyl]propan-1-amine
SMILESCCCNC(c1c(C)c(Br)cc(C)c1OC)C1CC1(C)C
InChIInChI=1S/C18H28BrNO/c1-7-8-20-16(13-10-18(13,4)5)15-12(3)14(19)9-11(2)17(15)21-6/h9,13,16,20H,7-8,10H2,1-6H3
InChIKeySVMDSTUQTOMNRX-UHFFFAOYSA-N
MW354.33 g/mol
LogP5.16
Rot. Bonds6

About N-[(5-bromo-2-methoxy-3,6-dimethylphenyl)-(2,2-dimethylcyclopropyl)methyl]propan-1-amine

N-[(5-bromo-2-methoxy-3,6-dimethylphenyl)-(2,2-dimethylcyclopropyl)methyl]propan-1-amine (PubChem CID 107001381) has the molecular formula C18H28BrNO and a molecular weight of 354.33 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxy-3,6-dimethylphenyl)-(2,2-dimethylcyclopropyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxy-3,6-dimethylphenyl)-(2,2-dimethylcyclopropyl)methyl]propan-1-amine
PubChem CID107001381
Molecular FormulaC18H28BrNO
Molecular Weight354.33 g/mol
Exact Mass353.14
IUPAC NameN-[(5-bromo-2-methoxy-3,6-dimethylphenyl)-(2,2-dimethylcyclopropyl)methyl]propan-1-amine
SMILESCCCNC(c1c(C)c(Br)cc(C)c1OC)C1CC1(C)C
InChIInChI=1S/C18H28BrNO/c1-7-8-20-16(13-10-18(13,4)5)15-12(3)14(19)9-11(2)17(15)21-6/h9,13,16,20H,7-8,10H2,1-6H3
InChIKeySVMDSTUQTOMNRX-UHFFFAOYSA-N
XLogP5.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.33
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-2-cyclobutylethyl]propan-1-amine
CID 103163338
N-[(4-bromo-5-methylthiophen-2-yl)-(2,2-dimethylcyclopropyl)methyl]propan-1-amine
CID 107001441
N-[(3-bromo-5-methylthiophen-2-yl)-(2,2-dimethylcyclopropyl)methyl]propan-1-amine
CID 107001275
N-[(3-chloro-4-methylphenyl)-(2,2-dimethylcyclopropyl)methyl]propan-1-amine
CID 107561829
1-bromo-3-(1-bromo-2-cyclobutylethyl)-4-methoxy-2,5-dimethylbenzene
CID 103166023
1-(5-bromo-2-methoxy-3,6-dimethylphenyl)-2-(3-ethoxycyclobutyl)ethanol
CID 103165524
N-[(2,2-dimethylcyclopropyl)-(2,3,4,5,6-pentamethylphenyl)methyl]ethanamine
CID 107001032
N-[(2,2-dimethylcyclopropyl)-(4-ethoxyphenyl)methyl]propan-1-amine
CID 107001090
3-[(2,2-dimethylcyclopropyl)-(propylamino)methyl]-5-methylpyridin-2-amine
CID 114016560
N-[(4-methoxy-3,5-dimethylphenyl)-(5-methyloxolan-2-yl)methyl]propan-1-amine
CID 83045842
N-[(2,2-dimethylcyclopropyl)-(furan-2-yl)methyl]propan-1-amine
CID 107001178
N-[cyclopropyl-(2,5-dibromo-4-methylphenyl)methyl]propan-1-amine
CID 81474265

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxy-3,6-dimethylphenyl)-(2,2-dimethylcyclopropyl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-2-methoxy-3,6-dimethylphenyl)-(2,2-dimethylcyclopropyl)methyl]propan-1-amine (CID 107001381) is N-[(5-bromo-2-methoxy-3,6-dimethylphenyl)-(2,2-dimethylcyclopropyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-methoxy-3,6-dimethylphenyl)-(2,2-dimethylcyclopropyl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-2-methoxy-3,6-dimethylphenyl)-(2,2-dimethylcyclopropyl)methyl]propan-1-amine is CCCNC(c1c(C)c(Br)cc(C)c1OC)C1CC1(C)C.
What is the InChIKey of N-[(5-bromo-2-methoxy-3,6-dimethylphenyl)-(2,2-dimethylcyclopropyl)methyl]propan-1-amine?
The InChIKey is SVMDSTUQTOMNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrNO/c1-7-8-20-16(13-10-18(13,4)5)15-12(3)14(19)9-11(2)17(15)21-6/h9,13,16,20H,7-8,10H2,1-6H3.
What are the key properties of N-[(5-bromo-2-methoxy-3,6-dimethylphenyl)-(2,2-dimethylcyclopropyl)methyl]propan-1-amine?
N-[(5-bromo-2-methoxy-3,6-dimethylphenyl)-(2,2-dimethylcyclopropyl)methyl]propan-1-amine has a molecular weight of 354.33 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxy-3,6-dimethylphenyl)-(2,2-dimethylcyclopropyl)methyl]propan-1-amine is sourced from PubChem (CID 107001381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).