N-[[3-bromo-4-(2-methylbutoxy)phenyl]methyl]ethanamine

C14H22BrNO — CID 63047238

IUPACN-[[3-bromo-4-(2-methylbutoxy)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(OCC(C)CC)c(Br)c1
InChIInChI=1S/C14H22BrNO/c1-4-11(3)10-17-14-7-6-12(8-13(14)15)9-16-5-2/h6-8,11,16H,4-5,9-10H2,1-3H3
InChIKeyPGDAWXGBOMTBDU-UHFFFAOYSA-N
MW300.24 g/mol
LogP3.98
Rot. Bonds7

About N-[[3-bromo-4-(2-methylbutoxy)phenyl]methyl]ethanamine

N-[[3-bromo-4-(2-methylbutoxy)phenyl]methyl]ethanamine (PubChem CID 63047238) has the molecular formula C14H22BrNO and a molecular weight of 300.24 g/mol. Its IUPAC name is N-[[3-bromo-4-(2-methylbutoxy)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-(2-methylbutoxy)phenyl]methyl]ethanamine
PubChem CID63047238
Molecular FormulaC14H22BrNO
Molecular Weight300.24 g/mol
Exact Mass299.09
IUPAC NameN-[[3-bromo-4-(2-methylbutoxy)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(OCC(C)CC)c(Br)c1
InChIInChI=1S/C14H22BrNO/c1-4-11(3)10-17-14-7-6-12(8-13(14)15)9-16-5-2/h6-8,11,16H,4-5,9-10H2,1-3H3
InChIKeyPGDAWXGBOMTBDU-UHFFFAOYSA-N
XLogP3.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[3-bromo-4-(2,2-difluoroethoxy)phenyl]methyl]ethanamine
CID 63044994
2-[2-bromo-4-(ethylaminomethyl)phenoxy]ethanol
CID 63044980
N-[[3-bromo-4-(difluoromethoxy)phenyl]methyl]ethanamine
CID 63045683
N-[[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 63046886
1-[3-bromo-4-(2-ethylbutoxy)phenyl]-N-methylmethanamine
CID 82927336
N-[[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]methyl]ethanamine
CID 112588180
N-[(3-bromo-4-but-3-en-2-yloxyphenyl)methyl]ethanamine
CID 63045158
N-[[3-bromo-4-(2-propylsulfonylethoxy)phenyl]methyl]ethanamine
CID 106722196
ethyl 2-[2-bromo-4-(ethylaminomethyl)phenoxy]acetate
CID 63047063
methyl 3-[2-bromo-4-(ethylaminomethyl)phenoxy]propanoate
CID 63948285
1-[2-bromo-4-(propylaminomethyl)phenoxy]-3-methoxypropan-2-ol
CID 63928342
1-[2-[(3-bromo-4-ethoxyphenyl)methylamino]ethylamino]propan-2-ol
CID 17159735

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(2-methylbutoxy)phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-bromo-4-(2-methylbutoxy)phenyl]methyl]ethanamine (CID 63047238) is N-[[3-bromo-4-(2-methylbutoxy)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-bromo-4-(2-methylbutoxy)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-bromo-4-(2-methylbutoxy)phenyl]methyl]ethanamine is CCNCc1ccc(OCC(C)CC)c(Br)c1.
What is the InChIKey of N-[[3-bromo-4-(2-methylbutoxy)phenyl]methyl]ethanamine?
The InChIKey is PGDAWXGBOMTBDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO/c1-4-11(3)10-17-14-7-6-12(8-13(14)15)9-16-5-2/h6-8,11,16H,4-5,9-10H2,1-3H3.
What are the key properties of N-[[3-bromo-4-(2-methylbutoxy)phenyl]methyl]ethanamine?
N-[[3-bromo-4-(2-methylbutoxy)phenyl]methyl]ethanamine has a molecular weight of 300.24 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-(2-methylbutoxy)phenyl]methyl]ethanamine is sourced from PubChem (CID 63047238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).