1-(3-chloro-4-pyridinyl)-3-methoxy-4,4-dimethylpentan-2-amine

C13H21ClN2O — CID 116724281

IUPAC1-(3-chloro-4-pyridinyl)-3-methoxy-4,4-dimethylpentan-2-amine
SMILESCOC(C(N)Cc1ccncc1Cl)C(C)(C)C
InChIInChI=1S/C13H21ClN2O/c1-13(2,3)12(17-4)11(15)7-9-5-6-16-8-10(9)14/h5-6,8,11-12H,7,15H2,1-4H3
InChIKeyVCWXWKAJBMBUHG-UHFFFAOYSA-N
MW256.78 g/mol
LogP2.67
Rot. Bonds4

About 1-(3-chloro-4-pyridinyl)-3-methoxy-4,4-dimethylpentan-2-amine

1-(3-chloro-4-pyridinyl)-3-methoxy-4,4-dimethylpentan-2-amine (PubChem CID 116724281) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is 1-(3-chloro-4-pyridinyl)-3-methoxy-4,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name1-(3-chloro-4-pyridinyl)-3-methoxy-4,4-dimethylpentan-2-amine
PubChem CID116724281
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name1-(3-chloro-4-pyridinyl)-3-methoxy-4,4-dimethylpentan-2-amine
SMILESCOC(C(N)Cc1ccncc1Cl)C(C)(C)C
InChIInChI=1S/C13H21ClN2O/c1-13(2,3)12(17-4)11(15)7-9-5-6-16-8-10(9)14/h5-6,8,11-12H,7,15H2,1-4H3
InChIKeyVCWXWKAJBMBUHG-UHFFFAOYSA-N
XLogP2.67
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,5-dichlorophenyl)-3-methoxy-4,4-dimethylpentan-2-amine
CID 116724247
1-(3-chloro-4-pyridinyl)-4-methoxy-4-methylpentan-2-amine
CID 103027370
4-(2-bromo-3-methylbutyl)-3-chloropyridine
CID 79841432
1-(3-chloro-4-pyridinyl)-3-methylbutane-2,3-diol
CID 103449011
3-chloro-4-(2-chloro-4,5,5-trimethylhexyl)pyridine
CID 112655993
4-(2-bromo-4,4-dimethylpentyl)-3-chloropyridine
CID 112656202
1-(3-chloro-4-pyridinyl)-N-ethyl-3-methoxy-3-methylbutan-2-amine
CID 79197915
1-(3-chloro-4-pyridinyl)-3-methyl-3-piperidin-1-ylbutan-2-amine
CID 79045476
[1-(3-chloro-4-pyridinyl)-3-ethoxy-3-methylbutan-2-yl]hydrazine
CID 105274087
4-amino-1-(3-chloro-4-pyridinyl)-5,5-dimethylhexan-2-one
CID 116608406
1-(4-chloro-2-methoxyphenyl)-2-(3-chloro-4-pyridinyl)ethanamine
CID 112655454
(2S)-2-amino-3-(3-chloro-4-pyridinyl)propanoic acid
CID 103693022

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-pyridinyl)-3-methoxy-4,4-dimethylpentan-2-amine?
The IUPAC name of 1-(3-chloro-4-pyridinyl)-3-methoxy-4,4-dimethylpentan-2-amine (CID 116724281) is 1-(3-chloro-4-pyridinyl)-3-methoxy-4,4-dimethylpentan-2-amine.
What is the SMILES notation for 1-(3-chloro-4-pyridinyl)-3-methoxy-4,4-dimethylpentan-2-amine?
The canonical SMILES for 1-(3-chloro-4-pyridinyl)-3-methoxy-4,4-dimethylpentan-2-amine is COC(C(N)Cc1ccncc1Cl)C(C)(C)C.
What is the InChIKey of 1-(3-chloro-4-pyridinyl)-3-methoxy-4,4-dimethylpentan-2-amine?
The InChIKey is VCWXWKAJBMBUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-13(2,3)12(17-4)11(15)7-9-5-6-16-8-10(9)14/h5-6,8,11-12H,7,15H2,1-4H3.
What are the key properties of 1-(3-chloro-4-pyridinyl)-3-methoxy-4,4-dimethylpentan-2-amine?
1-(3-chloro-4-pyridinyl)-3-methoxy-4,4-dimethylpentan-2-amine has a molecular weight of 256.78 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-pyridinyl)-3-methoxy-4,4-dimethylpentan-2-amine is sourced from PubChem (CID 116724281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).