N-[(1S,2S)-1-(4-chloro-6-methyl-2-pyridinyl)-2-methylbutyl]formamide

C12H17ClN2O — CID 125472948

IUPACN-[(1S,2S)-1-(4-chloro-6-methyl-2-pyridinyl)-2-methylbutyl]formamide
SMILESCC[C@H](C)[C@H](NC=O)c1cc(Cl)cc(C)n1
InChIInChI=1S/C12H17ClN2O/c1-4-8(2)12(14-7-16)11-6-10(13)5-9(3)15-11/h5-8,12H,4H2,1-3H3,(H,14,16)/t8-,12-/m0/s1
InChIKeySSANHZXMLNHYQO-UFBFGSQYSA-N
MW240.73 g/mol
LogP2.88
Rot. Bonds5

About N-[(1S,2S)-1-(4-chloro-6-methyl-2-pyridinyl)-2-methylbutyl]formamide

N-[(1S,2S)-1-(4-chloro-6-methyl-2-pyridinyl)-2-methylbutyl]formamide (PubChem CID 125472948) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is N-[(1S,2S)-1-(4-chloro-6-methyl-2-pyridinyl)-2-methylbutyl]formamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-(4-chloro-6-methyl-2-pyridinyl)-2-methylbutyl]formamide
PubChem CID125472948
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC NameN-[(1S,2S)-1-(4-chloro-6-methyl-2-pyridinyl)-2-methylbutyl]formamide
SMILESCC[C@H](C)[C@H](NC=O)c1cc(Cl)cc(C)n1
InChIInChI=1S/C12H17ClN2O/c1-4-8(2)12(14-7-16)11-6-10(13)5-9(3)15-11/h5-8,12H,4H2,1-3H3,(H,14,16)/t8-,12-/m0/s1
InChIKeySSANHZXMLNHYQO-UFBFGSQYSA-N
XLogP2.88
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-(4-chloro-6-methyl-2-pyridinyl)-2-methylbutyl]formamide?
The IUPAC name of N-[(1S,2S)-1-(4-chloro-6-methyl-2-pyridinyl)-2-methylbutyl]formamide (CID 125472948) is N-[(1S,2S)-1-(4-chloro-6-methyl-2-pyridinyl)-2-methylbutyl]formamide.
What is the SMILES notation for N-[(1S,2S)-1-(4-chloro-6-methyl-2-pyridinyl)-2-methylbutyl]formamide?
The canonical SMILES for N-[(1S,2S)-1-(4-chloro-6-methyl-2-pyridinyl)-2-methylbutyl]formamide is CC[C@H](C)[C@H](NC=O)c1cc(Cl)cc(C)n1.
What is the InChIKey of N-[(1S,2S)-1-(4-chloro-6-methyl-2-pyridinyl)-2-methylbutyl]formamide?
The InChIKey is SSANHZXMLNHYQO-UFBFGSQYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-4-8(2)12(14-7-16)11-6-10(13)5-9(3)15-11/h5-8,12H,4H2,1-3H3,(H,14,16)/t8-,12-/m0/s1.
What are the key properties of N-[(1S,2S)-1-(4-chloro-6-methyl-2-pyridinyl)-2-methylbutyl]formamide?
N-[(1S,2S)-1-(4-chloro-6-methyl-2-pyridinyl)-2-methylbutyl]formamide has a molecular weight of 240.73 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-(4-chloro-6-methyl-2-pyridinyl)-2-methylbutyl]formamide is sourced from PubChem (CID 125472948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).