N-[(5-bromo-3-pyridinyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine

C17H21BrN2 — CID 115580893

IUPACN-[(5-bromo-3-pyridinyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
SMILESCC(C)c1ccc(C(C)NCc2cncc(Br)c2)cc1
InChIInChI=1S/C17H21BrN2/c1-12(2)15-4-6-16(7-5-15)13(3)20-10-14-8-17(18)11-19-9-14/h4-9,11-13,20H,10H2,1-3H3
InChIKeyZOTFMTUOLXNWAD-UHFFFAOYSA-N
MW333.27 g/mol
LogP4.82
Rot. Bonds5

About N-[(5-bromo-3-pyridinyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine

N-[(5-bromo-3-pyridinyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine (PubChem CID 115580893) has the molecular formula C17H21BrN2 and a molecular weight of 333.27 g/mol. Its IUPAC name is N-[(5-bromo-3-pyridinyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine.

Molecular Properties

Compound NameN-[(5-bromo-3-pyridinyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
PubChem CID115580893
Molecular FormulaC17H21BrN2
Molecular Weight333.27 g/mol
Exact Mass332.09
IUPAC NameN-[(5-bromo-3-pyridinyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
SMILESCC(C)c1ccc(C(C)NCc2cncc(Br)c2)cc1
InChIInChI=1S/C17H21BrN2/c1-12(2)15-4-6-16(7-5-15)13(3)20-10-14-8-17(18)11-19-9-14/h4-9,11-13,20H,10H2,1-3H3
InChIKeyZOTFMTUOLXNWAD-UHFFFAOYSA-N
XLogP4.82
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.27
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(3-bromophenyl)-N-[(5-bromo-3-pyridinyl)methyl]ethanamine
CID 104797063
(1R)-1-(4-bromophenyl)-N-[(5-methyl-3-pyridinyl)methyl]ethanamine
CID 102794730
N-[(5-bromo-3-pyridinyl)methyl]-5-methylhexan-2-amine
CID 104796938
(1R)-1-(4-fluorophenyl)-N-[(5-methyl-3-pyridinyl)methyl]ethanamine
CID 102880962
2-N-[(5-bromo-3-pyridinyl)methyl]-1-N-tert-butylpropane-1,2-diamine
CID 113407504
N-benzyl-1-(4-propan-2-ylphenyl)ethanamine
CID 43177533
N-[(5-bromo-3-pyridinyl)methyl]-1-[2-(difluoromethoxy)phenyl]ethanamine
CID 115900140
N-[(5-bromo-3-pyridinyl)methyl]-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethanamine
CID 104578543
N-[(5-bromo-3-pyridinyl)methyl]-1-chloro-4-methylpentan-3-amine
CID 106353932
(1R)-N-[(3-bromophenyl)methyl]-1-(4-chlorophenyl)ethanamine
CID 28645148
N-[(4-bromothiophen-2-yl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 43223373
3-N-[(5-bromo-3-pyridinyl)methyl]-1-N,1-N-dimethylbutane-1,3-diamine
CID 104796826

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-pyridinyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine?
The IUPAC name of N-[(5-bromo-3-pyridinyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine (CID 115580893) is N-[(5-bromo-3-pyridinyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine.
What is the SMILES notation for N-[(5-bromo-3-pyridinyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine?
The canonical SMILES for N-[(5-bromo-3-pyridinyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine is CC(C)c1ccc(C(C)NCc2cncc(Br)c2)cc1.
What is the InChIKey of N-[(5-bromo-3-pyridinyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine?
The InChIKey is ZOTFMTUOLXNWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2/c1-12(2)15-4-6-16(7-5-15)13(3)20-10-14-8-17(18)11-19-9-14/h4-9,11-13,20H,10H2,1-3H3.
What are the key properties of N-[(5-bromo-3-pyridinyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine?
N-[(5-bromo-3-pyridinyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine has a molecular weight of 333.27 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-pyridinyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine is sourced from PubChem (CID 115580893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).