N-[[5-bromo-2-(4-chloro-2-methylphenoxy)-3-pyridinyl]methyl]propan-2-amine

C16H18BrClN2O — CID 63489168

IUPACN-[[5-bromo-2-(4-chloro-2-methylphenoxy)-3-pyridinyl]methyl]propan-2-amine
SMILESCc1cc(Cl)ccc1Oc1ncc(Br)cc1CNC(C)C
InChIInChI=1S/C16H18BrClN2O/c1-10(2)19-8-12-7-13(17)9-20-16(12)21-15-5-4-14(18)6-11(15)3/h4-7,9-10,19H,8H2,1-3H3
InChIKeyJNQHXSBWFXJCGE-UHFFFAOYSA-N
MW369.69 g/mol
LogP5.10
Rot. Bonds5

About N-[[5-bromo-2-(4-chloro-2-methylphenoxy)-3-pyridinyl]methyl]propan-2-amine

N-[[5-bromo-2-(4-chloro-2-methylphenoxy)-3-pyridinyl]methyl]propan-2-amine (PubChem CID 63489168) has the molecular formula C16H18BrClN2O and a molecular weight of 369.69 g/mol. Its IUPAC name is N-[[5-bromo-2-(4-chloro-2-methylphenoxy)-3-pyridinyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[5-bromo-2-(4-chloro-2-methylphenoxy)-3-pyridinyl]methyl]propan-2-amine
PubChem CID63489168
Molecular FormulaC16H18BrClN2O
Molecular Weight369.69 g/mol
Exact Mass368.03
IUPAC NameN-[[5-bromo-2-(4-chloro-2-methylphenoxy)-3-pyridinyl]methyl]propan-2-amine
SMILESCc1cc(Cl)ccc1Oc1ncc(Br)cc1CNC(C)C
InChIInChI=1S/C16H18BrClN2O/c1-10(2)19-8-12-7-13(17)9-20-16(12)21-15-5-4-14(18)6-11(15)3/h4-7,9-10,19H,8H2,1-3H3
InChIKeyJNQHXSBWFXJCGE-UHFFFAOYSA-N
XLogP5.10
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.69
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[5-bromo-2-(4-chloro-2-methylphenoxy)-3-pyridinyl]methyl]cyclopropanamine
CID 62323781
N-[[5-bromo-2-(3,4-dichlorophenoxy)-3-pyridinyl]methyl]propan-2-amine
CID 63489176
N-[[5-bromo-2-(3-fluoro-4-methylphenoxy)-3-pyridinyl]methyl]propan-2-amine
CID 107170579
N-[[5-bromo-2-(4-methylphenoxy)-3-pyridinyl]methyl]propan-2-amine
CID 62295659
N-[[5-bromo-2-(3-methoxyphenoxy)-3-pyridinyl]methyl]propan-2-amine
CID 62298160
N-[[5-bromo-2-(3,5-difluorophenoxy)-3-pyridinyl]methyl]propan-2-amine
CID 62783784
N-[[4-(4-chloro-2-methylphenoxy)-3-methylphenyl]methyl]propan-2-amine
CID 63552751
N-[[5-bromo-2-[(2-methylpropan-2-yl)oxy]-3-pyridinyl]methyl]propan-2-amine
CID 62292181
N-[[2-[(5-bromo-3-pyridinyl)oxy]-4-chlorophenyl]methyl]propan-2-amine
CID 114857427
5-bromo-3-(chloromethyl)-2-(2,4-dimethylphenoxy)pyridine
CID 63446322
N-[[5-bromo-2-(2-propan-2-yloxyethoxy)-3-pyridinyl]methyl]propan-2-amine
CID 62290354
3-bromo-5-chloro-2-(4-chloro-2-methylphenoxy)pyridine
CID 114837551

Frequently Asked Questions

What is the IUPAC name of N-[[5-bromo-2-(4-chloro-2-methylphenoxy)-3-pyridinyl]methyl]propan-2-amine?
The IUPAC name of N-[[5-bromo-2-(4-chloro-2-methylphenoxy)-3-pyridinyl]methyl]propan-2-amine (CID 63489168) is N-[[5-bromo-2-(4-chloro-2-methylphenoxy)-3-pyridinyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[5-bromo-2-(4-chloro-2-methylphenoxy)-3-pyridinyl]methyl]propan-2-amine?
The canonical SMILES for N-[[5-bromo-2-(4-chloro-2-methylphenoxy)-3-pyridinyl]methyl]propan-2-amine is Cc1cc(Cl)ccc1Oc1ncc(Br)cc1CNC(C)C.
What is the InChIKey of N-[[5-bromo-2-(4-chloro-2-methylphenoxy)-3-pyridinyl]methyl]propan-2-amine?
The InChIKey is JNQHXSBWFXJCGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrClN2O/c1-10(2)19-8-12-7-13(17)9-20-16(12)21-15-5-4-14(18)6-11(15)3/h4-7,9-10,19H,8H2,1-3H3.
What are the key properties of N-[[5-bromo-2-(4-chloro-2-methylphenoxy)-3-pyridinyl]methyl]propan-2-amine?
N-[[5-bromo-2-(4-chloro-2-methylphenoxy)-3-pyridinyl]methyl]propan-2-amine has a molecular weight of 369.69 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-bromo-2-(4-chloro-2-methylphenoxy)-3-pyridinyl]methyl]propan-2-amine is sourced from PubChem (CID 63489168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).