3-chloro-2-[[(2-propan-2-yloxy-3-pyridinyl)methylamino]methyl]phenol

C16H19ClN2O2 — CID 78959442

IUPAC3-chloro-2-[[(2-propan-2-yloxy-3-pyridinyl)methylamino]methyl]phenol
SMILESCC(C)Oc1ncccc1CNCc1c(O)cccc1Cl
InChIInChI=1S/C16H19ClN2O2/c1-11(2)21-16-12(5-4-8-19-16)9-18-10-13-14(17)6-3-7-15(13)20/h3-8,11,18,20H,9-10H2,1-2H3
InChIKeyIQTAOUWMHDZEEQ-UHFFFAOYSA-N
MW306.79 g/mol
LogP3.52
Rot. Bonds6

About 3-chloro-2-[[(2-propan-2-yloxy-3-pyridinyl)methylamino]methyl]phenol

3-chloro-2-[[(2-propan-2-yloxy-3-pyridinyl)methylamino]methyl]phenol (PubChem CID 78959442) has the molecular formula C16H19ClN2O2 and a molecular weight of 306.79 g/mol. Its IUPAC name is 3-chloro-2-[[(2-propan-2-yloxy-3-pyridinyl)methylamino]methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[[(2-propan-2-yloxy-3-pyridinyl)methylamino]methyl]phenol
PubChem CID78959442
Molecular FormulaC16H19ClN2O2
Molecular Weight306.79 g/mol
Exact Mass306.11
IUPAC Name3-chloro-2-[[(2-propan-2-yloxy-3-pyridinyl)methylamino]methyl]phenol
SMILESCC(C)Oc1ncccc1CNCc1c(O)cccc1Cl
InChIInChI=1S/C16H19ClN2O2/c1-11(2)21-16-12(5-4-8-19-16)9-18-10-13-14(17)6-3-7-15(13)20/h3-8,11,18,20H,9-10H2,1-2H3
InChIKeyIQTAOUWMHDZEEQ-UHFFFAOYSA-N
XLogP3.52
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.79
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

N-[(2-propan-2-yloxy-3-pyridinyl)methyl]ethanamine
CID 61373670
N-[(2-propan-2-yloxy-3-pyridinyl)methyl]prop-2-yn-1-amine
CID 62142011
N-[(2-propan-2-yloxy-3-pyridinyl)methyl]propan-1-amine
CID 61373669
methyl 2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]acetate
CID 61375172
N-[(6-methoxy-2-pyridinyl)methyl]-1-(2-propan-2-yloxy-3-pyridinyl)methanamine
CID 63984677
2-[(2-propan-2-yloxy-3-pyridinyl)methylamino]cyclopentan-1-ol
CID 61374613
2-(3-methylbutoxy)-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]ethanamine
CID 61483713
N-[(2-methyl-1H-imidazol-5-yl)methyl]-1-(2-propan-2-yloxy-3-pyridinyl)methanamine
CID 62742368
N-[(2-propan-2-yloxy-3-pyridinyl)methyl]cyclopropanamine
CID 62290526
3-chloro-2-[[(2-methoxyphenyl)methylamino]methyl]phenol
CID 78959797
1-(4-chlorophenyl)-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]ethanamine
CID 61372938
N-[(1-methyltriazol-4-yl)methyl]-1-(2-propan-2-yloxy-3-pyridinyl)methanamine
CID 62756157

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[[(2-propan-2-yloxy-3-pyridinyl)methylamino]methyl]phenol?
The IUPAC name of 3-chloro-2-[[(2-propan-2-yloxy-3-pyridinyl)methylamino]methyl]phenol (CID 78959442) is 3-chloro-2-[[(2-propan-2-yloxy-3-pyridinyl)methylamino]methyl]phenol.
What is the SMILES notation for 3-chloro-2-[[(2-propan-2-yloxy-3-pyridinyl)methylamino]methyl]phenol?
The canonical SMILES for 3-chloro-2-[[(2-propan-2-yloxy-3-pyridinyl)methylamino]methyl]phenol is CC(C)Oc1ncccc1CNCc1c(O)cccc1Cl.
What is the InChIKey of 3-chloro-2-[[(2-propan-2-yloxy-3-pyridinyl)methylamino]methyl]phenol?
The InChIKey is IQTAOUWMHDZEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O2/c1-11(2)21-16-12(5-4-8-19-16)9-18-10-13-14(17)6-3-7-15(13)20/h3-8,11,18,20H,9-10H2,1-2H3.
What are the key properties of 3-chloro-2-[[(2-propan-2-yloxy-3-pyridinyl)methylamino]methyl]phenol?
3-chloro-2-[[(2-propan-2-yloxy-3-pyridinyl)methylamino]methyl]phenol has a molecular weight of 306.79 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[[(2-propan-2-yloxy-3-pyridinyl)methylamino]methyl]phenol is sourced from PubChem (CID 78959442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).