1-(3-bromo-4-ethoxyphenyl)-2,2-dimethyl-N-propylpropan-1-amine

C16H26BrNO — CID 104657719

IUPAC1-(3-bromo-4-ethoxyphenyl)-2,2-dimethyl-N-propylpropan-1-amine
SMILESCCCNC(c1ccc(OCC)c(Br)c1)C(C)(C)C
InChIInChI=1S/C16H26BrNO/c1-6-10-18-15(16(3,4)5)12-8-9-14(19-7-2)13(17)11-12/h8-9,11,15,18H,6-7,10H2,1-5H3
InChIKeyMTSZVOCZVVMMNA-UHFFFAOYSA-N
MW328.29 g/mol
LogP4.93
Rot. Bonds6

About 1-(3-bromo-4-ethoxyphenyl)-2,2-dimethyl-N-propylpropan-1-amine

1-(3-bromo-4-ethoxyphenyl)-2,2-dimethyl-N-propylpropan-1-amine (PubChem CID 104657719) has the molecular formula C16H26BrNO and a molecular weight of 328.29 g/mol. Its IUPAC name is 1-(3-bromo-4-ethoxyphenyl)-2,2-dimethyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-4-ethoxyphenyl)-2,2-dimethyl-N-propylpropan-1-amine
PubChem CID104657719
Molecular FormulaC16H26BrNO
Molecular Weight328.29 g/mol
Exact Mass327.12
IUPAC Name1-(3-bromo-4-ethoxyphenyl)-2,2-dimethyl-N-propylpropan-1-amine
SMILESCCCNC(c1ccc(OCC)c(Br)c1)C(C)(C)C
InChIInChI=1S/C16H26BrNO/c1-6-10-18-15(16(3,4)5)12-8-9-14(19-7-2)13(17)11-12/h8-9,11,15,18H,6-7,10H2,1-5H3
InChIKeyMTSZVOCZVVMMNA-UHFFFAOYSA-N
XLogP4.93
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3-bromo-4-propoxyphenyl)-2,2,2-trifluoroethyl]propan-1-amine
CID 104658111
1-(3-bromo-4-methoxyphenyl)-2,2-dimethyl-N-propylbutan-1-amine
CID 63503843
1-(3-bromo-4-ethoxyphenyl)-2,2-dimethylpropan-1-amine
CID 104657289
N-[(3-bromo-4-ethoxyphenyl)-(2-methylfuran-3-yl)methyl]propan-1-amine
CID 104657714
N-[(3-bromo-4-ethoxyphenyl)-(5-iodothiophen-3-yl)methyl]propan-1-amine
CID 104657751
N-[(3-bromo-4-ethoxyphenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
CID 104657711
N-[(3-bromo-4-ethoxyphenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine
CID 104657731
2-bromo-4-(1-bromoethyl)-1-ethoxybenzene
CID 104661738
N-[1-[3-bromo-4-(2-ethoxyethoxy)phenyl]ethyl]propan-1-amine
CID 55131505
2-bromo-4-(1-chloroethyl)-1-ethoxybenzene
CID 104661534
2-bromo-4-(1-chlorobutyl)-1-ethoxybenzene
CID 104661505
2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxybenzene
CID 104661680

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-ethoxyphenyl)-2,2-dimethyl-N-propylpropan-1-amine?
The IUPAC name of 1-(3-bromo-4-ethoxyphenyl)-2,2-dimethyl-N-propylpropan-1-amine (CID 104657719) is 1-(3-bromo-4-ethoxyphenyl)-2,2-dimethyl-N-propylpropan-1-amine.
What is the SMILES notation for 1-(3-bromo-4-ethoxyphenyl)-2,2-dimethyl-N-propylpropan-1-amine?
The canonical SMILES for 1-(3-bromo-4-ethoxyphenyl)-2,2-dimethyl-N-propylpropan-1-amine is CCCNC(c1ccc(OCC)c(Br)c1)C(C)(C)C.
What is the InChIKey of 1-(3-bromo-4-ethoxyphenyl)-2,2-dimethyl-N-propylpropan-1-amine?
The InChIKey is MTSZVOCZVVMMNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO/c1-6-10-18-15(16(3,4)5)12-8-9-14(19-7-2)13(17)11-12/h8-9,11,15,18H,6-7,10H2,1-5H3.
What are the key properties of 1-(3-bromo-4-ethoxyphenyl)-2,2-dimethyl-N-propylpropan-1-amine?
1-(3-bromo-4-ethoxyphenyl)-2,2-dimethyl-N-propylpropan-1-amine has a molecular weight of 328.29 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-ethoxyphenyl)-2,2-dimethyl-N-propylpropan-1-amine is sourced from PubChem (CID 104657719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).