N-[(5-bromo-2-methoxyphenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine

C15H23BrClNO — CID 114164348

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine
SMILESCCC(CC)(CCl)CNCc1cc(Br)ccc1OC
InChIInChI=1S/C15H23BrClNO/c1-4-15(5-2,10-17)11-18-9-12-8-13(16)6-7-14(12)19-3/h6-8,18H,4-5,9-11H2,1-3H3
InChIKeySVPAAKOMZVYCRA-UHFFFAOYSA-N
MW348.71 g/mol
LogP4.59
Rot. Bonds8

About N-[(5-bromo-2-methoxyphenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine

N-[(5-bromo-2-methoxyphenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine (PubChem CID 114164348) has the molecular formula C15H23BrClNO and a molecular weight of 348.71 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine
PubChem CID114164348
Molecular FormulaC15H23BrClNO
Molecular Weight348.71 g/mol
Exact Mass347.07
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine
SMILESCCC(CC)(CCl)CNCc1cc(Br)ccc1OC
InChIInChI=1S/C15H23BrClNO/c1-4-15(5-2,10-17)11-18-9-12-8-13(16)6-7-14(12)19-3/h6-8,18H,4-5,9-11H2,1-3H3
InChIKeySVPAAKOMZVYCRA-UHFFFAOYSA-N
XLogP4.59
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.71
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(chloromethyl)-2-ethyl-N-[(2-methoxy-5-methylphenyl)methyl]butan-1-amine
CID 114164282
N-[(4-bromo-2-fluorophenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine
CID 114164302
1-(5-bromo-2-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261862
N'-[(5-bromo-2-methoxyphenyl)methyl]-N-ethylethane-1,2-diamine
CID 115205817
N'-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanediamine
CID 115226819
N-[(5-bromo-2-methoxyphenyl)methyl]-4-chlorobutan-1-amine
CID 106844337
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(2-chlorophenyl)methanamine;hydrochloride
CID 17289791
2-[(5-bromo-2-methoxyphenyl)methylamino]acetaldehyde
CID 115222898
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]butan-1-amine
CID 106844843
N-[(5-bromo-2-methoxyphenyl)methyl]-1-(3-bromophenyl)methanamine
CID 61400743
2-[(5-bromo-2-methoxyphenyl)methyl]-N-ethyl-2-methylbutan-1-amine
CID 62726093
1-[(5-bromo-2-methoxyphenyl)methylamino]-3,3-dimethylbutan-2-ol
CID 111119237

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine (CID 114164348) is N-[(5-bromo-2-methoxyphenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine is CCC(CC)(CCl)CNCc1cc(Br)ccc1OC.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine?
The InChIKey is SVPAAKOMZVYCRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrClNO/c1-4-15(5-2,10-17)11-18-9-12-8-13(16)6-7-14(12)19-3/h6-8,18H,4-5,9-11H2,1-3H3.
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine?
N-[(5-bromo-2-methoxyphenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine has a molecular weight of 348.71 g/mol, XLogP of 4.59, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]-2-(chloromethyl)-2-ethylbutan-1-amine is sourced from PubChem (CID 114164348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).