2-(bromomethyl)-2-ethyl-N-[(4-methoxyphenyl)methyl]-N-methylbutan-1-amine

C16H26BrNO — CID 65003826

IUPAC2-(bromomethyl)-2-ethyl-N-[(4-methoxyphenyl)methyl]-N-methylbutan-1-amine
SMILESCCC(CC)(CBr)CN(C)Cc1ccc(OC)cc1
InChIInChI=1S/C16H26BrNO/c1-5-16(6-2,12-17)13-18(3)11-14-7-9-15(19-4)10-8-14/h7-10H,5-6,11-13H2,1-4H3
InChIKeyNKIODBQHGJTKEM-UHFFFAOYSA-N
MW328.29 g/mol
LogP4.33
Rot. Bonds8

About 2-(bromomethyl)-2-ethyl-N-[(4-methoxyphenyl)methyl]-N-methylbutan-1-amine

2-(bromomethyl)-2-ethyl-N-[(4-methoxyphenyl)methyl]-N-methylbutan-1-amine (PubChem CID 65003826) has the molecular formula C16H26BrNO and a molecular weight of 328.29 g/mol. Its IUPAC name is 2-(bromomethyl)-2-ethyl-N-[(4-methoxyphenyl)methyl]-N-methylbutan-1-amine.

Molecular Properties

Compound Name2-(bromomethyl)-2-ethyl-N-[(4-methoxyphenyl)methyl]-N-methylbutan-1-amine
PubChem CID65003826
Molecular FormulaC16H26BrNO
Molecular Weight328.29 g/mol
Exact Mass327.12
IUPAC Name2-(bromomethyl)-2-ethyl-N-[(4-methoxyphenyl)methyl]-N-methylbutan-1-amine
SMILESCCC(CC)(CBr)CN(C)Cc1ccc(OC)cc1
InChIInChI=1S/C16H26BrNO/c1-5-16(6-2,12-17)13-18(3)11-14-7-9-15(19-4)10-8-14/h7-10H,5-6,11-13H2,1-4H3
InChIKeyNKIODBQHGJTKEM-UHFFFAOYSA-N
XLogP4.33
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 122609914
3-bromo-N-[(4-methoxyphenyl)methyl]-N-methylpropan-1-amine
CID 61417517
2,2-diethyl-N'-[(3-methoxyphenyl)methyl]-N'-methylpropane-1,3-diamine
CID 55055981
N-tert-butyl-N'-[(4-methoxyphenyl)methyl]-N',2,2-trimethylpropane-1,3-diamine
CID 62260451
N-[2-(bromomethyl)-2-ethylbutyl]-3-methoxy-N-methylaniline
CID 65003789
1,1-dideuterio-N,N-bis[(4-methoxyphenyl)methyl]methanamine
CID 166042056
N-[(2,6-dimethylphenyl)methyl]-1-(4-methoxyphenyl)-N-methylmethanamine
CID 143173593
2,2-diethyl-N'-[(4-fluorophenyl)methyl]-N'-methylpropane-1,3-diamine
CID 62272643
zinc 2-[bis[2-[(4-methoxyphenyl)methyl-methylamino]ethyl]amino]ethyl-[(4-methoxyphenyl)methyl]-dimethylazanium
CID 163924123
N-[(4-methoxyphenyl)methyl]-N-methyl-1-(4-phenylphenyl)methanamine
CID 134791729
N-[(4-methoxyphenyl)methyl]-N,2,2-trimethyl-N'-(2-methylpropyl)propane-1,3-diamine
CID 62260624
1-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-N-methylmethanamine
CID 22070460

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-2-ethyl-N-[(4-methoxyphenyl)methyl]-N-methylbutan-1-amine?
The IUPAC name of 2-(bromomethyl)-2-ethyl-N-[(4-methoxyphenyl)methyl]-N-methylbutan-1-amine (CID 65003826) is 2-(bromomethyl)-2-ethyl-N-[(4-methoxyphenyl)methyl]-N-methylbutan-1-amine.
What is the SMILES notation for 2-(bromomethyl)-2-ethyl-N-[(4-methoxyphenyl)methyl]-N-methylbutan-1-amine?
The canonical SMILES for 2-(bromomethyl)-2-ethyl-N-[(4-methoxyphenyl)methyl]-N-methylbutan-1-amine is CCC(CC)(CBr)CN(C)Cc1ccc(OC)cc1.
What is the InChIKey of 2-(bromomethyl)-2-ethyl-N-[(4-methoxyphenyl)methyl]-N-methylbutan-1-amine?
The InChIKey is NKIODBQHGJTKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNO/c1-5-16(6-2,12-17)13-18(3)11-14-7-9-15(19-4)10-8-14/h7-10H,5-6,11-13H2,1-4H3.
What are the key properties of 2-(bromomethyl)-2-ethyl-N-[(4-methoxyphenyl)methyl]-N-methylbutan-1-amine?
2-(bromomethyl)-2-ethyl-N-[(4-methoxyphenyl)methyl]-N-methylbutan-1-amine has a molecular weight of 328.29 g/mol, XLogP of 4.33, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-2-ethyl-N-[(4-methoxyphenyl)methyl]-N-methylbutan-1-amine is sourced from PubChem (CID 65003826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).