N-(1-chloro-3-methoxypropan-2-yl)-3,3-dimethylbutan-1-amine

C₁₀H₂₂ClNO — CID 106180770

About N-(1-chloro-3-methoxypropan-2-yl)-3,3-dimethylbutan-1-amine

N-(1-chloro-3-methoxypropan-2-yl)-3,3-dimethylbutan-1-amine (PubChem CID 106180770) has the molecular formula C₁₀H₂₂ClNO and a molecular weight of 207.74 g/mol. Its IUPAC name is N-(1-chloro-3-methoxypropan-2-yl)-3,3-dimethylbutan-1-amine.

Molecular Properties

• Compound Name: N-(1-chloro-3-methoxypropan-2-yl)-3,3-dimethylbutan-1-amine
• PubChem CID: 106180770
• Molecular Formula: C₁₀H₂₂ClNO
• Molecular Weight: 207.74 g/mol
• Exact Mass: 207.14
• IUPAC Name: N-(1-chloro-3-methoxypropan-2-yl)-3,3-dimethylbutan-1-amine
• SMILES: COCC(CCl)NCCC(C)(C)C
• InChI: InChI=1S/C10H22ClNO/c1-10(2,3)5-6-12-9(7-11)8-13-4/h9,12H,5-8H2,1-4H3
• InChIKey: YEODSEGBLSKTAB-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 21.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 13
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	207.74
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-methoxypropan-2-yl)-3,3-dimethylbutan-1-amine?

The IUPAC name of N-(1-chloro-3-methoxypropan-2-yl)-3,3-dimethylbutan-1-amine (CID 106180770) is N-(1-chloro-3-methoxypropan-2-yl)-3,3-dimethylbutan-1-amine.

What is the SMILES notation for N-(1-chloro-3-methoxypropan-2-yl)-3,3-dimethylbutan-1-amine?

The canonical SMILES for N-(1-chloro-3-methoxypropan-2-yl)-3,3-dimethylbutan-1-amine is COCC(CCl)NCCC(C)(C)C.

What is the InChIKey of N-(1-chloro-3-methoxypropan-2-yl)-3,3-dimethylbutan-1-amine?

The InChIKey is YEODSEGBLSKTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22ClNO/c1-10(2,3)5-6-12-9(7-11)8-13-4/h9,12H,5-8H2,1-4H3.

What are the key properties of N-(1-chloro-3-methoxypropan-2-yl)-3,3-dimethylbutan-1-amine?

N-(1-chloro-3-methoxypropan-2-yl)-3,3-dimethylbutan-1-amine has a molecular weight of 207.74 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-chloro-3-methoxypropan-2-yl)-3,3-dimethylbutan-1-amine is sourced from PubChem (CID 106180770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 106180770 — identifiers, structure, computed properties (public domain)

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