3-chloro-2-[(1-methoxypentan-2-ylamino)methyl]phenol

C13H20ClNO2 — CID 113276514

IUPAC3-chloro-2-[(1-methoxypentan-2-ylamino)methyl]phenol
SMILESCCCC(COC)NCc1c(O)cccc1Cl
InChIInChI=1S/C13H20ClNO2/c1-3-5-10(9-17-2)15-8-11-12(14)6-4-7-13(11)16/h4,6-7,10,15-16H,3,5,8-9H2,1-2H3
InChIKeyGRAHXJNYNWLMPR-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.95
Rot. Bonds7

About 3-chloro-2-[(1-methoxypentan-2-ylamino)methyl]phenol

3-chloro-2-[(1-methoxypentan-2-ylamino)methyl]phenol (PubChem CID 113276514) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is 3-chloro-2-[(1-methoxypentan-2-ylamino)methyl]phenol.

Molecular Properties

Compound Name3-chloro-2-[(1-methoxypentan-2-ylamino)methyl]phenol
PubChem CID113276514
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC Name3-chloro-2-[(1-methoxypentan-2-ylamino)methyl]phenol
SMILESCCCC(COC)NCc1c(O)cccc1Cl
InChIInChI=1S/C13H20ClNO2/c1-3-5-10(9-17-2)15-8-11-12(14)6-4-7-13(11)16/h4,6-7,10,15-16H,3,5,8-9H2,1-2H3
InChIKeyGRAHXJNYNWLMPR-UHFFFAOYSA-N
XLogP2.95
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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3-chloro-2-[(1-ethoxypropan-2-ylamino)methyl]phenol
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2-chloro-6-[(1-methoxybutan-2-ylamino)methyl]phenol
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3-chloro-2-[(3-methylbutan-2-ylamino)methyl]phenol
CID 75361231
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N-[(2-chloro-6-methoxyphenyl)methyl]-1-methoxypropan-2-amine
CID 104815643
2-[(2-chloro-6-hydroxyphenyl)methylamino]propanenitrile
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CID 113357879
3-chloro-2-[[[1-(2-methoxyethyl)cyclopropyl]methylamino]methyl]phenol
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(1-methoxypentan-2-ylamino)methyl]phenol?
The IUPAC name of 3-chloro-2-[(1-methoxypentan-2-ylamino)methyl]phenol (CID 113276514) is 3-chloro-2-[(1-methoxypentan-2-ylamino)methyl]phenol.
What is the SMILES notation for 3-chloro-2-[(1-methoxypentan-2-ylamino)methyl]phenol?
The canonical SMILES for 3-chloro-2-[(1-methoxypentan-2-ylamino)methyl]phenol is CCCC(COC)NCc1c(O)cccc1Cl.
What is the InChIKey of 3-chloro-2-[(1-methoxypentan-2-ylamino)methyl]phenol?
The InChIKey is GRAHXJNYNWLMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-3-5-10(9-17-2)15-8-11-12(14)6-4-7-13(11)16/h4,6-7,10,15-16H,3,5,8-9H2,1-2H3.
What are the key properties of 3-chloro-2-[(1-methoxypentan-2-ylamino)methyl]phenol?
3-chloro-2-[(1-methoxypentan-2-ylamino)methyl]phenol has a molecular weight of 257.76 g/mol, XLogP of 2.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(1-methoxypentan-2-ylamino)methyl]phenol is sourced from PubChem (CID 113276514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).