anisole;(2S,3R)-3-chloro-N,N,2-trimethylpentan-1-amine

C15H26ClNO — CID 143616688

IUPACanisole;(2S,3R)-3-chloro-N,N,2-trimethylpentan-1-amine
SMILESCC[C@@H](Cl)[C@@H](C)CN(C)C.COc1ccccc1
InChIInChI=1S/C8H18ClN.C7H8O/c1-5-8(9)7(2)6-10(3)4;1-8-7-5-3-2-4-6-7/h7-8H,5-6H2,1-4H3;2-6H,1H3/t7-,8+;/m0./s1
InChIKeyIAXYUDVRGHPQHW-KZYPOYLOSA-N
MW271.83 g/mol
LogP3.90
Rot. Bonds5

About anisole;(2S,3R)-3-chloro-N,N,2-trimethylpentan-1-amine

anisole;(2S,3R)-3-chloro-N,N,2-trimethylpentan-1-amine (PubChem CID 143616688) has the molecular formula C15H26ClNO and a molecular weight of 271.83 g/mol. Its IUPAC name is anisole;(2S,3R)-3-chloro-N,N,2-trimethylpentan-1-amine.

Molecular Properties

Compound Nameanisole;(2S,3R)-3-chloro-N,N,2-trimethylpentan-1-amine
PubChem CID143616688
Molecular FormulaC15H26ClNO
Molecular Weight271.83 g/mol
Exact Mass271.17
IUPAC Nameanisole;(2S,3R)-3-chloro-N,N,2-trimethylpentan-1-amine
SMILESCC[C@@H](Cl)[C@@H](C)CN(C)C.COc1ccccc1
InChIInChI=1S/C8H18ClN.C7H8O/c1-5-8(9)7(2)6-10(3)4;1-8-7-5-3-2-4-6-7/h7-8H,5-6H2,1-4H3;2-6H,1H3/t7-,8+;/m0./s1
InChIKeyIAXYUDVRGHPQHW-KZYPOYLOSA-N
XLogP3.90
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.83
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of anisole;(2S,3R)-3-chloro-N,N,2-trimethylpentan-1-amine?
The IUPAC name of anisole;(2S,3R)-3-chloro-N,N,2-trimethylpentan-1-amine (CID 143616688) is anisole;(2S,3R)-3-chloro-N,N,2-trimethylpentan-1-amine.
What is the SMILES notation for anisole;(2S,3R)-3-chloro-N,N,2-trimethylpentan-1-amine?
The canonical SMILES for anisole;(2S,3R)-3-chloro-N,N,2-trimethylpentan-1-amine is CC[C@@H](Cl)[C@@H](C)CN(C)C.COc1ccccc1.
What is the InChIKey of anisole;(2S,3R)-3-chloro-N,N,2-trimethylpentan-1-amine?
The InChIKey is IAXYUDVRGHPQHW-KZYPOYLOSA-N. The full InChI is InChI=1S/C8H18ClN.C7H8O/c1-5-8(9)7(2)6-10(3)4;1-8-7-5-3-2-4-6-7/h7-8H,5-6H2,1-4H3;2-6H,1H3/t7-,8+;/m0./s1.
What are the key properties of anisole;(2S,3R)-3-chloro-N,N,2-trimethylpentan-1-amine?
anisole;(2S,3R)-3-chloro-N,N,2-trimethylpentan-1-amine has a molecular weight of 271.83 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;(2S,3R)-3-chloro-N,N,2-trimethylpentan-1-amine is sourced from PubChem (CID 143616688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).