N-[(4-bromo-2,5-dimethylphenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine

C17H26BrNO — CID 79758101

IUPACN-[(4-bromo-2,5-dimethylphenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(Br)cc1C)C1CCOC1C
InChIInChI=1S/C17H26BrNO/c1-5-7-19-17(14-6-8-20-13(14)4)15-9-12(3)16(18)10-11(15)2/h9-10,13-14,17,19H,5-8H2,1-4H3
InChIKeyIMAGDJANZNLHPM-UHFFFAOYSA-N
MW340.31 g/mol
LogP4.53
Rot. Bonds5

About N-[(4-bromo-2,5-dimethylphenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine

N-[(4-bromo-2,5-dimethylphenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine (PubChem CID 79758101) has the molecular formula C17H26BrNO and a molecular weight of 340.31 g/mol. Its IUPAC name is N-[(4-bromo-2,5-dimethylphenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-2,5-dimethylphenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine
PubChem CID79758101
Molecular FormulaC17H26BrNO
Molecular Weight340.31 g/mol
Exact Mass339.12
IUPAC NameN-[(4-bromo-2,5-dimethylphenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(Br)cc1C)C1CCOC1C
InChIInChI=1S/C17H26BrNO/c1-5-7-19-17(14-6-8-20-13(14)4)15-9-12(3)16(18)10-11(15)2/h9-10,13-14,17,19H,5-8H2,1-4H3
InChIKeyIMAGDJANZNLHPM-UHFFFAOYSA-N
XLogP4.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,5-dibromo-4-methylphenyl)-N-methyl-1-(2-methyloxolan-3-yl)methanamine
CID 81474158
N-[(2-fluoro-5-methylphenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine
CID 115852879
N-[(4-bromo-3-chloro-2-fluorophenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine
CID 106764501
N-[(4-methoxy-2,5-dimethylphenyl)-(2-methyloxolan-3-yl)methyl]ethanamine
CID 105032916
N-[(2-methyloxolan-3-yl)-[4-(2-methylpropyl)phenyl]methyl]propan-1-amine
CID 79755119
N-[(2,3-dichlorophenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine
CID 115851413
N-[cyclopropyl-(2,5-dibromo-4-methylphenyl)methyl]propan-1-amine
CID 81474265
[(2-methyloxolan-3-yl)-(2,4,5-trimethylphenyl)methyl]hydrazine
CID 105312874
N-[(4-methoxy-3-methylphenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine
CID 79759239
N-[(2-methyloxolan-3-yl)-thiophen-2-ylmethyl]propan-1-amine
CID 79759544
N-[(2,5-dibromo-4-methylphenyl)-(5-methyloxolan-3-yl)methyl]propan-1-amine
CID 114825362
N-[(2,5-dibromo-4-methylphenyl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
CID 81473205

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2,5-dimethylphenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromo-2,5-dimethylphenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine (CID 79758101) is N-[(4-bromo-2,5-dimethylphenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromo-2,5-dimethylphenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromo-2,5-dimethylphenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine is CCCNC(c1cc(C)c(Br)cc1C)C1CCOC1C.
What is the InChIKey of N-[(4-bromo-2,5-dimethylphenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine?
The InChIKey is IMAGDJANZNLHPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO/c1-5-7-19-17(14-6-8-20-13(14)4)15-9-12(3)16(18)10-11(15)2/h9-10,13-14,17,19H,5-8H2,1-4H3.
What are the key properties of N-[(4-bromo-2,5-dimethylphenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine?
N-[(4-bromo-2,5-dimethylphenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine has a molecular weight of 340.31 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2,5-dimethylphenyl)-(2-methyloxolan-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 79758101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).