2-chloro-3-methoxy-N-methyl-N-[2-(3-methylbutoxy)ethyl]propan-1-amine

C12H26ClNO2 — CID 63388169

IUPAC2-chloro-3-methoxy-N-methyl-N-[2-(3-methylbutoxy)ethyl]propan-1-amine
SMILESCOCC(Cl)CN(C)CCOCCC(C)C
InChIInChI=1S/C12H26ClNO2/c1-11(2)5-7-16-8-6-14(3)9-12(13)10-15-4/h11-12H,5-10H2,1-4H3
InChIKeyHHAYWQMWWPFGTA-UHFFFAOYSA-N
MW251.80 g/mol
LogP2.23
Rot. Bonds10

About 2-chloro-3-methoxy-N-methyl-N-[2-(3-methylbutoxy)ethyl]propan-1-amine

2-chloro-3-methoxy-N-methyl-N-[2-(3-methylbutoxy)ethyl]propan-1-amine (PubChem CID 63388169) has the molecular formula C12H26ClNO2 and a molecular weight of 251.80 g/mol. Its IUPAC name is 2-chloro-3-methoxy-N-methyl-N-[2-(3-methylbutoxy)ethyl]propan-1-amine.

Molecular Properties

Compound Name2-chloro-3-methoxy-N-methyl-N-[2-(3-methylbutoxy)ethyl]propan-1-amine
PubChem CID63388169
Molecular FormulaC12H26ClNO2
Molecular Weight251.80 g/mol
Exact Mass251.17
IUPAC Name2-chloro-3-methoxy-N-methyl-N-[2-(3-methylbutoxy)ethyl]propan-1-amine
SMILESCOCC(Cl)CN(C)CCOCCC(C)C
InChIInChI=1S/C12H26ClNO2/c1-11(2)5-7-16-8-6-14(3)9-12(13)10-15-4/h11-12H,5-10H2,1-4H3
InChIKeyHHAYWQMWWPFGTA-UHFFFAOYSA-N
XLogP2.23
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.80
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methoxy-N-methyl-N-[2-(3-methylbutoxy)ethyl]propan-1-amine?
The IUPAC name of 2-chloro-3-methoxy-N-methyl-N-[2-(3-methylbutoxy)ethyl]propan-1-amine (CID 63388169) is 2-chloro-3-methoxy-N-methyl-N-[2-(3-methylbutoxy)ethyl]propan-1-amine.
What is the SMILES notation for 2-chloro-3-methoxy-N-methyl-N-[2-(3-methylbutoxy)ethyl]propan-1-amine?
The canonical SMILES for 2-chloro-3-methoxy-N-methyl-N-[2-(3-methylbutoxy)ethyl]propan-1-amine is COCC(Cl)CN(C)CCOCCC(C)C.
What is the InChIKey of 2-chloro-3-methoxy-N-methyl-N-[2-(3-methylbutoxy)ethyl]propan-1-amine?
The InChIKey is HHAYWQMWWPFGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26ClNO2/c1-11(2)5-7-16-8-6-14(3)9-12(13)10-15-4/h11-12H,5-10H2,1-4H3.
What are the key properties of 2-chloro-3-methoxy-N-methyl-N-[2-(3-methylbutoxy)ethyl]propan-1-amine?
2-chloro-3-methoxy-N-methyl-N-[2-(3-methylbutoxy)ethyl]propan-1-amine has a molecular weight of 251.80 g/mol, XLogP of 2.23, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methoxy-N-methyl-N-[2-(3-methylbutoxy)ethyl]propan-1-amine is sourced from PubChem (CID 63388169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).