(2S)-N-chloro-1,1-dimethoxy-N,3-dimethylbutan-2-amine

C8H18ClNO2 — CID 89318033

IUPAC(2S)-N-chloro-1,1-dimethoxy-N,3-dimethylbutan-2-amine
SMILESCOC(OC)[C@H](C(C)C)N(C)Cl
InChIInChI=1S/C8H18ClNO2/c1-6(2)7(10(3)9)8(11-4)12-5/h6-8H,1-5H3/t7-/m0/s1
InChIKeyWMTCNYIWHHRGDI-ZETCQYMHSA-N
MW195.69 g/mol
LogP1.72
Rot. Bonds5

About (2S)-N-chloro-1,1-dimethoxy-N,3-dimethylbutan-2-amine

(2S)-N-chloro-1,1-dimethoxy-N,3-dimethylbutan-2-amine (PubChem CID 89318033) has the molecular formula C8H18ClNO2 and a molecular weight of 195.69 g/mol. Its IUPAC name is (2S)-N-chloro-1,1-dimethoxy-N,3-dimethylbutan-2-amine.

Molecular Properties

Compound Name(2S)-N-chloro-1,1-dimethoxy-N,3-dimethylbutan-2-amine
PubChem CID89318033
Molecular FormulaC8H18ClNO2
Molecular Weight195.69 g/mol
Exact Mass195.10
IUPAC Name(2S)-N-chloro-1,1-dimethoxy-N,3-dimethylbutan-2-amine
SMILESCOC(OC)[C@H](C(C)C)N(C)Cl
InChIInChI=1S/C8H18ClNO2/c1-6(2)7(10(3)9)8(11-4)12-5/h6-8H,1-5H3/t7-/m0/s1
InChIKeyWMTCNYIWHHRGDI-ZETCQYMHSA-N
XLogP1.72
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.69
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-chloro-1,1-dimethoxy-N,3-dimethylbutan-2-amine?
The IUPAC name of (2S)-N-chloro-1,1-dimethoxy-N,3-dimethylbutan-2-amine (CID 89318033) is (2S)-N-chloro-1,1-dimethoxy-N,3-dimethylbutan-2-amine.
What is the SMILES notation for (2S)-N-chloro-1,1-dimethoxy-N,3-dimethylbutan-2-amine?
The canonical SMILES for (2S)-N-chloro-1,1-dimethoxy-N,3-dimethylbutan-2-amine is COC(OC)[C@H](C(C)C)N(C)Cl.
What is the InChIKey of (2S)-N-chloro-1,1-dimethoxy-N,3-dimethylbutan-2-amine?
The InChIKey is WMTCNYIWHHRGDI-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H18ClNO2/c1-6(2)7(10(3)9)8(11-4)12-5/h6-8H,1-5H3/t7-/m0/s1.
What are the key properties of (2S)-N-chloro-1,1-dimethoxy-N,3-dimethylbutan-2-amine?
(2S)-N-chloro-1,1-dimethoxy-N,3-dimethylbutan-2-amine has a molecular weight of 195.69 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-chloro-1,1-dimethoxy-N,3-dimethylbutan-2-amine is sourced from PubChem (CID 89318033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).