3-chloro-2-methyl-N-(oxolan-3-ylmethyl)prop-2-en-1-amine

C9H16ClNO — CID 106437547

IUPAC3-chloro-2-methyl-N-(oxolan-3-ylmethyl)prop-2-en-1-amine
SMILESCC(=CCl)CNCC1CCOC1
InChIInChI=1S/C9H16ClNO/c1-8(4-10)5-11-6-9-2-3-12-7-9/h4,9,11H,2-3,5-7H2,1H3
InChIKeyYSHUBQUVGHDAAK-UHFFFAOYSA-N
MW189.69 g/mol
LogP1.76
Rot. Bonds4

About 3-chloro-2-methyl-N-(oxolan-3-ylmethyl)prop-2-en-1-amine

3-chloro-2-methyl-N-(oxolan-3-ylmethyl)prop-2-en-1-amine (PubChem CID 106437547) has the molecular formula C9H16ClNO and a molecular weight of 189.69 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-(oxolan-3-ylmethyl)prop-2-en-1-amine.

Molecular Properties

Compound Name3-chloro-2-methyl-N-(oxolan-3-ylmethyl)prop-2-en-1-amine
PubChem CID106437547
Molecular FormulaC9H16ClNO
Molecular Weight189.69 g/mol
Exact Mass189.09
IUPAC Name3-chloro-2-methyl-N-(oxolan-3-ylmethyl)prop-2-en-1-amine
SMILESCC(=CCl)CNCC1CCOC1
InChIInChI=1S/C9H16ClNO/c1-8(4-10)5-11-6-9-2-3-12-7-9/h4,9,11H,2-3,5-7H2,1H3
InChIKeyYSHUBQUVGHDAAK-UHFFFAOYSA-N
XLogP1.76
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.69
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-(oxolan-3-ylmethyl)prop-2-en-1-amine?
The IUPAC name of 3-chloro-2-methyl-N-(oxolan-3-ylmethyl)prop-2-en-1-amine (CID 106437547) is 3-chloro-2-methyl-N-(oxolan-3-ylmethyl)prop-2-en-1-amine.
What is the SMILES notation for 3-chloro-2-methyl-N-(oxolan-3-ylmethyl)prop-2-en-1-amine?
The canonical SMILES for 3-chloro-2-methyl-N-(oxolan-3-ylmethyl)prop-2-en-1-amine is CC(=CCl)CNCC1CCOC1.
What is the InChIKey of 3-chloro-2-methyl-N-(oxolan-3-ylmethyl)prop-2-en-1-amine?
The InChIKey is YSHUBQUVGHDAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO/c1-8(4-10)5-11-6-9-2-3-12-7-9/h4,9,11H,2-3,5-7H2,1H3.
What are the key properties of 3-chloro-2-methyl-N-(oxolan-3-ylmethyl)prop-2-en-1-amine?
3-chloro-2-methyl-N-(oxolan-3-ylmethyl)prop-2-en-1-amine has a molecular weight of 189.69 g/mol, XLogP of 1.76, 4 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-(oxolan-3-ylmethyl)prop-2-en-1-amine is sourced from PubChem (CID 106437547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).