2-[(2-chloro-3-pyridinyl)methylamino]-3-methylpentan-1-ol

C12H19ClN2O — CID 115644875

IUPAC2-[(2-chloro-3-pyridinyl)methylamino]-3-methylpentan-1-ol
SMILESCCC(C)C(CO)NCc1cccnc1Cl
InChIInChI=1S/C12H19ClN2O/c1-3-9(2)11(8-16)15-7-10-5-4-6-14-12(10)13/h4-6,9,11,15-16H,3,7-8H2,1-2H3
InChIKeySTDSLEJEELTHKV-UHFFFAOYSA-N
MW242.75 g/mol
LogP2.23
Rot. Bonds6

About 2-[(2-chloro-3-pyridinyl)methylamino]-3-methylpentan-1-ol

2-[(2-chloro-3-pyridinyl)methylamino]-3-methylpentan-1-ol (PubChem CID 115644875) has the molecular formula C12H19ClN2O and a molecular weight of 242.75 g/mol. Its IUPAC name is 2-[(2-chloro-3-pyridinyl)methylamino]-3-methylpentan-1-ol.

Molecular Properties

Compound Name2-[(2-chloro-3-pyridinyl)methylamino]-3-methylpentan-1-ol
PubChem CID115644875
Molecular FormulaC12H19ClN2O
Molecular Weight242.75 g/mol
Exact Mass242.12
IUPAC Name2-[(2-chloro-3-pyridinyl)methylamino]-3-methylpentan-1-ol
SMILESCCC(C)C(CO)NCc1cccnc1Cl
InChIInChI=1S/C12H19ClN2O/c1-3-9(2)11(8-16)15-7-10-5-4-6-14-12(10)13/h4-6,9,11,15-16H,3,7-8H2,1-2H3
InChIKeySTDSLEJEELTHKV-UHFFFAOYSA-N
XLogP2.23
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.75
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chloro-3-pyridinyl)methyl]propan-2-amine;hydrochloride
CID 115614136
N-[(2-chloro-3-pyridinyl)methyl]-4-methylhexan-2-amine
CID 115656031
N-[(2-chloro-3-pyridinyl)methyl]-3-methylbutan-2-amine
CID 115614185
N-[(2-chloro-3-pyridinyl)methyl]-4-methylsulfanylbutan-2-amine
CID 115639950
3-[(2-chloro-3-pyridinyl)methylamino]-4-methylsulfanylbutan-1-ol
CID 115644851
1-(2-chloro-3-pyridinyl)-N-methylmethanamine
CID 22450444
4-[(2-chloro-3-pyridinyl)methylamino]-4-phenylbutan-1-ol
CID 111449772
2-[4-[(2-chloro-3-pyridinyl)methyl]piperazin-1-yl]butan-1-ol
CID 111489487
N-[(2-chloro-3-pyridinyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757397
N-[(2-methyl-3-pyridinyl)methyl]butan-2-amine
CID 78928581
1-[1-[(2-chloro-3-pyridinyl)methyl]piperidin-4-yl]ethanol
CID 111113737
2-[2-[(2-chloro-3-pyridinyl)methylamino]ethoxy]ethanol
CID 82681883

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-3-pyridinyl)methylamino]-3-methylpentan-1-ol?
The IUPAC name of 2-[(2-chloro-3-pyridinyl)methylamino]-3-methylpentan-1-ol (CID 115644875) is 2-[(2-chloro-3-pyridinyl)methylamino]-3-methylpentan-1-ol.
What is the SMILES notation for 2-[(2-chloro-3-pyridinyl)methylamino]-3-methylpentan-1-ol?
The canonical SMILES for 2-[(2-chloro-3-pyridinyl)methylamino]-3-methylpentan-1-ol is CCC(C)C(CO)NCc1cccnc1Cl.
What is the InChIKey of 2-[(2-chloro-3-pyridinyl)methylamino]-3-methylpentan-1-ol?
The InChIKey is STDSLEJEELTHKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O/c1-3-9(2)11(8-16)15-7-10-5-4-6-14-12(10)13/h4-6,9,11,15-16H,3,7-8H2,1-2H3.
What are the key properties of 2-[(2-chloro-3-pyridinyl)methylamino]-3-methylpentan-1-ol?
2-[(2-chloro-3-pyridinyl)methylamino]-3-methylpentan-1-ol has a molecular weight of 242.75 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-3-pyridinyl)methylamino]-3-methylpentan-1-ol is sourced from PubChem (CID 115644875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).