1-(4-bromo-2-methylphenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine

C18H28BrNO — CID 104993197

IUPAC1-(4-bromo-2-methylphenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine
SMILESCCCNC(CCCC1CCCO1)c1ccc(Br)cc1C
InChIInChI=1S/C18H28BrNO/c1-3-11-20-18(8-4-6-16-7-5-12-21-16)17-10-9-15(19)13-14(17)2/h9-10,13,16,18,20H,3-8,11-12H2,1-2H3
InChIKeyMBXZPXZMWFVZOM-UHFFFAOYSA-N
MW354.33 g/mol
LogP5.15
Rot. Bonds8

About 1-(4-bromo-2-methylphenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine

1-(4-bromo-2-methylphenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine (PubChem CID 104993197) has the molecular formula C18H28BrNO and a molecular weight of 354.33 g/mol. Its IUPAC name is 1-(4-bromo-2-methylphenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-2-methylphenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine
PubChem CID104993197
Molecular FormulaC18H28BrNO
Molecular Weight354.33 g/mol
Exact Mass353.14
IUPAC Name1-(4-bromo-2-methylphenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine
SMILESCCCNC(CCCC1CCCO1)c1ccc(Br)cc1C
InChIInChI=1S/C18H28BrNO/c1-3-11-20-18(8-4-6-16-7-5-12-21-16)17-10-9-15(19)13-14(17)2/h9-10,13,16,18,20H,3-8,11-12H2,1-2H3
InChIKeyMBXZPXZMWFVZOM-UHFFFAOYSA-N
XLogP5.15
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.33
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-4-chlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine
CID 107993677
1-(5-bromo-2-chlorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine
CID 104993366
1-(2,5-dibromophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine
CID 104993304
1-(4-bromo-2-methylphenyl)-N-propylpentan-1-amine
CID 115832820
1-(2,5-dichlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine
CID 104993435
1-(3,4-dimethylphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
CID 65156280
1-(3-bromo-4-methylphenyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
CID 104993778
1-(3-bromothiophen-2-yl)-4-(oxolan-2-yl)-N-propylbutan-1-amine
CID 104993148
1-(1,3-dimethylpyrazol-4-yl)-4-(oxolan-2-yl)-N-propylbutan-1-amine
CID 102803909
1-(4-methyl-2-pyridinyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine
CID 65164814
1-(2-bromo-4-chlorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine
CID 107993679
1-(4-bromo-2-methoxyphenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
CID 104993158

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methylphenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine?
The IUPAC name of 1-(4-bromo-2-methylphenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine (CID 104993197) is 1-(4-bromo-2-methylphenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine.
What is the SMILES notation for 1-(4-bromo-2-methylphenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine?
The canonical SMILES for 1-(4-bromo-2-methylphenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine is CCCNC(CCCC1CCCO1)c1ccc(Br)cc1C.
What is the InChIKey of 1-(4-bromo-2-methylphenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine?
The InChIKey is MBXZPXZMWFVZOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BrNO/c1-3-11-20-18(8-4-6-16-7-5-12-21-16)17-10-9-15(19)13-14(17)2/h9-10,13,16,18,20H,3-8,11-12H2,1-2H3.
What are the key properties of 1-(4-bromo-2-methylphenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine?
1-(4-bromo-2-methylphenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine has a molecular weight of 354.33 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methylphenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine is sourced from PubChem (CID 104993197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).