3-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]prop-2-en-1-amine

C11H22ClNO — CID 106437661

IUPAC3-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]prop-2-en-1-amine
SMILESCC(=CCl)CNCCOCCC(C)C
InChIInChI=1S/C11H22ClNO/c1-10(2)4-6-14-7-5-13-9-11(3)8-12/h8,10,13H,4-7,9H2,1-3H3
InChIKeyRTDSDMYYPLSZFO-UHFFFAOYSA-N
MW219.76 g/mol
LogP2.78
Rot. Bonds8

About 3-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]prop-2-en-1-amine

3-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]prop-2-en-1-amine (PubChem CID 106437661) has the molecular formula C11H22ClNO and a molecular weight of 219.76 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]prop-2-en-1-amine.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]prop-2-en-1-amine
PubChem CID106437661
Molecular FormulaC11H22ClNO
Molecular Weight219.76 g/mol
Exact Mass219.14
IUPAC Name3-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]prop-2-en-1-amine
SMILESCC(=CCl)CNCCOCCC(C)C
InChIInChI=1S/C11H22ClNO/c1-10(2)4-6-14-7-5-13-9-11(3)8-12/h8,10,13H,4-7,9H2,1-3H3
InChIKeyRTDSDMYYPLSZFO-UHFFFAOYSA-N
XLogP2.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.76
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]prop-2-en-1-amine?
The IUPAC name of 3-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]prop-2-en-1-amine (CID 106437661) is 3-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]prop-2-en-1-amine.
What is the SMILES notation for 3-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]prop-2-en-1-amine?
The canonical SMILES for 3-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]prop-2-en-1-amine is CC(=CCl)CNCCOCCC(C)C.
What is the InChIKey of 3-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]prop-2-en-1-amine?
The InChIKey is RTDSDMYYPLSZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22ClNO/c1-10(2)4-6-14-7-5-13-9-11(3)8-12/h8,10,13H,4-7,9H2,1-3H3.
What are the key properties of 3-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]prop-2-en-1-amine?
3-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]prop-2-en-1-amine has a molecular weight of 219.76 g/mol, XLogP of 2.78, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[2-(3-methylbutoxy)ethyl]prop-2-en-1-amine is sourced from PubChem (CID 106437661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).