3-[(2-chloro-6-methylphenyl)methylamino]pentan-2-ol

C13H20ClNO — CID 57294057

IUPAC3-[(2-chloro-6-methylphenyl)methylamino]pentan-2-ol
SMILESCCC(NCc1c(C)cccc1Cl)C(C)O
InChIInChI=1S/C13H20ClNO/c1-4-13(10(3)16)15-8-11-9(2)6-5-7-12(11)14/h5-7,10,13,15-16H,4,8H2,1-3H3
InChIKeyMLDICJRIWKHXRO-UHFFFAOYSA-N
MW241.76 g/mol
LogP2.90
Rot. Bonds5

About 3-[(2-chloro-6-methylphenyl)methylamino]pentan-2-ol

3-[(2-chloro-6-methylphenyl)methylamino]pentan-2-ol (PubChem CID 57294057) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is 3-[(2-chloro-6-methylphenyl)methylamino]pentan-2-ol.

Molecular Properties

Compound Name3-[(2-chloro-6-methylphenyl)methylamino]pentan-2-ol
PubChem CID57294057
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name3-[(2-chloro-6-methylphenyl)methylamino]pentan-2-ol
SMILESCCC(NCc1c(C)cccc1Cl)C(C)O
InChIInChI=1S/C13H20ClNO/c1-4-13(10(3)16)15-8-11-9(2)6-5-7-12(11)14/h5-7,10,13,15-16H,4,8H2,1-3H3
InChIKeyMLDICJRIWKHXRO-UHFFFAOYSA-N
XLogP2.90
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-6-methylphenyl)methylamino]pentan-2-ol?
The IUPAC name of 3-[(2-chloro-6-methylphenyl)methylamino]pentan-2-ol (CID 57294057) is 3-[(2-chloro-6-methylphenyl)methylamino]pentan-2-ol.
What is the SMILES notation for 3-[(2-chloro-6-methylphenyl)methylamino]pentan-2-ol?
The canonical SMILES for 3-[(2-chloro-6-methylphenyl)methylamino]pentan-2-ol is CCC(NCc1c(C)cccc1Cl)C(C)O.
What is the InChIKey of 3-[(2-chloro-6-methylphenyl)methylamino]pentan-2-ol?
The InChIKey is MLDICJRIWKHXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-4-13(10(3)16)15-8-11-9(2)6-5-7-12(11)14/h5-7,10,13,15-16H,4,8H2,1-3H3.
What are the key properties of 3-[(2-chloro-6-methylphenyl)methylamino]pentan-2-ol?
3-[(2-chloro-6-methylphenyl)methylamino]pentan-2-ol has a molecular weight of 241.76 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-6-methylphenyl)methylamino]pentan-2-ol is sourced from PubChem (CID 57294057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).