N-[(6-bromo-2-pyridinyl)methyl]-4-methyl-2-propoxyaniline

C16H19BrN2O — CID 115938149

IUPACN-[(6-bromo-2-pyridinyl)methyl]-4-methyl-2-propoxyaniline
SMILESCCCOc1cc(C)ccc1NCc1cccc(Br)n1
InChIInChI=1S/C16H19BrN2O/c1-3-9-20-15-10-12(2)7-8-14(15)18-11-13-5-4-6-16(17)19-13/h4-8,10,18H,3,9,11H2,1-2H3
InChIKeyAOCMKCBJHYQTPW-UHFFFAOYSA-N
MW335.25 g/mol
LogP4.55
Rot. Bonds6

About N-[(6-bromo-2-pyridinyl)methyl]-4-methyl-2-propoxyaniline

N-[(6-bromo-2-pyridinyl)methyl]-4-methyl-2-propoxyaniline (PubChem CID 115938149) has the molecular formula C16H19BrN2O and a molecular weight of 335.25 g/mol. Its IUPAC name is N-[(6-bromo-2-pyridinyl)methyl]-4-methyl-2-propoxyaniline.

Molecular Properties

Compound NameN-[(6-bromo-2-pyridinyl)methyl]-4-methyl-2-propoxyaniline
PubChem CID115938149
Molecular FormulaC16H19BrN2O
Molecular Weight335.25 g/mol
Exact Mass334.07
IUPAC NameN-[(6-bromo-2-pyridinyl)methyl]-4-methyl-2-propoxyaniline
SMILESCCCOc1cc(C)ccc1NCc1cccc(Br)n1
InChIInChI=1S/C16H19BrN2O/c1-3-9-20-15-10-12(2)7-8-14(15)18-11-13-5-4-6-16(17)19-13/h4-8,10,18H,3,9,11H2,1-2H3
InChIKeyAOCMKCBJHYQTPW-UHFFFAOYSA-N
XLogP4.55
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.25
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromophenyl)methyl]-4-methyl-2-propoxyaniline
CID 63453167
N-[(4-bromo-3-methylphenyl)methyl]-4-methyl-2-propoxyaniline
CID 66472407
N-(furan-2-ylmethyl)-4-methyl-2-propoxyaniline
CID 54864634
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-4-methyl-2-propoxyaniline
CID 102834473
N-[(3-bromothiophen-2-yl)methyl]-4-methyl-2-propoxyaniline
CID 115380179
6-methyl-2-[(4-methyl-2-propoxyanilino)methyl]pyridin-3-ol
CID 79157320
N-[(5-ethylfuran-2-yl)methyl]-4-methyl-2-propoxyaniline
CID 62347253
N-[(2-ethylpyrazol-3-yl)methyl]-4-methyl-2-propoxyaniline
CID 115762790
4-methyl-N-[(2-methylpyrazol-3-yl)methyl]-2-propoxyaniline
CID 54864670
6-chloro-N-(4-methyl-2-propoxyphenyl)pyridine-2-carboxamide
CID 62233815
2-bromo-N-(4-methyl-2-propoxyphenyl)pyridine-4-carboxamide
CID 103754686
2-(2-methoxyethoxy)-4-methyl-N-[(5-methyl-2-pyridinyl)methyl]aniline
CID 81307043

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-4-methyl-2-propoxyaniline?
The IUPAC name of N-[(6-bromo-2-pyridinyl)methyl]-4-methyl-2-propoxyaniline (CID 115938149) is N-[(6-bromo-2-pyridinyl)methyl]-4-methyl-2-propoxyaniline.
What is the SMILES notation for N-[(6-bromo-2-pyridinyl)methyl]-4-methyl-2-propoxyaniline?
The canonical SMILES for N-[(6-bromo-2-pyridinyl)methyl]-4-methyl-2-propoxyaniline is CCCOc1cc(C)ccc1NCc1cccc(Br)n1.
What is the InChIKey of N-[(6-bromo-2-pyridinyl)methyl]-4-methyl-2-propoxyaniline?
The InChIKey is AOCMKCBJHYQTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O/c1-3-9-20-15-10-12(2)7-8-14(15)18-11-13-5-4-6-16(17)19-13/h4-8,10,18H,3,9,11H2,1-2H3.
What are the key properties of N-[(6-bromo-2-pyridinyl)methyl]-4-methyl-2-propoxyaniline?
N-[(6-bromo-2-pyridinyl)methyl]-4-methyl-2-propoxyaniline has a molecular weight of 335.25 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-2-pyridinyl)methyl]-4-methyl-2-propoxyaniline is sourced from PubChem (CID 115938149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).