N-[[2-(2-bromo-4-chlorophenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine

C16H18BrClN2O — CID 62322021

IUPACN-[[2-(2-bromo-4-chlorophenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccnc(Oc2ccc(Cl)cc2Br)c1
InChIInChI=1S/C16H18BrClN2O/c1-11(2)9-19-10-12-5-6-20-16(7-12)21-15-4-3-13(18)8-14(15)17/h3-8,11,19H,9-10H2,1-2H3
InChIKeyVMTDJYQUFDUFKA-UHFFFAOYSA-N
MW369.69 g/mol
LogP5.04
Rot. Bonds6

About N-[[2-(2-bromo-4-chlorophenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine

N-[[2-(2-bromo-4-chlorophenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine (PubChem CID 62322021) has the molecular formula C16H18BrClN2O and a molecular weight of 369.69 g/mol. Its IUPAC name is N-[[2-(2-bromo-4-chlorophenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-(2-bromo-4-chlorophenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine
PubChem CID62322021
Molecular FormulaC16H18BrClN2O
Molecular Weight369.69 g/mol
Exact Mass368.03
IUPAC NameN-[[2-(2-bromo-4-chlorophenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1ccnc(Oc2ccc(Cl)cc2Br)c1
InChIInChI=1S/C16H18BrClN2O/c1-11(2)9-19-10-12-5-6-20-16(7-12)21-15-4-3-13(18)8-14(15)17/h3-8,11,19H,9-10H2,1-2H3
InChIKeyVMTDJYQUFDUFKA-UHFFFAOYSA-N
XLogP5.04
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.69
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[6-(2-bromo-4-chlorophenoxy)-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 62323080
N-[[2-(4-bromophenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine
CID 62296075
N-[[2-(3-chloro-2-fluorophenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine
CID 116689946
N-[[2-(2-methoxyphenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine
CID 62323227
N-[[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methyl]-2-methylpropan-1-amine;hydrochloride
CID 17057002
N-[[2-(4-chloro-2-methylphenoxy)-4-pyridinyl]methyl]ethanamine
CID 62321836
2-methyl-N-[[2-(2-methylpropoxy)-4-pyridinyl]methyl]propan-1-amine
CID 62291047
N-[[2-(2-bromo-4-methoxyphenoxy)-4-pyridinyl]methyl]ethanamine
CID 104708297
N-[[2-(2,5-dichlorophenoxy)-4-pyridinyl]methyl]ethanamine
CID 62297790
N-[[6-(2,4-dibromophenoxy)-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 64721563
N-[[5-[(2-bromo-4-chlorophenoxy)methyl]furan-3-yl]methyl]-2-methylpropan-1-amine
CID 63497529
2-methyl-N-[[2-(4-methylsulfanylphenoxy)-4-pyridinyl]methyl]propan-1-amine
CID 63647549

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-bromo-4-chlorophenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[2-(2-bromo-4-chlorophenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine (CID 62322021) is N-[[2-(2-bromo-4-chlorophenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[2-(2-bromo-4-chlorophenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[2-(2-bromo-4-chlorophenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1ccnc(Oc2ccc(Cl)cc2Br)c1.
What is the InChIKey of N-[[2-(2-bromo-4-chlorophenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine?
The InChIKey is VMTDJYQUFDUFKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClN2O/c1-11(2)9-19-10-12-5-6-20-16(7-12)21-15-4-3-13(18)8-14(15)17/h3-8,11,19H,9-10H2,1-2H3.
What are the key properties of N-[[2-(2-bromo-4-chlorophenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine?
N-[[2-(2-bromo-4-chlorophenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine has a molecular weight of 369.69 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-bromo-4-chlorophenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 62322021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).