N-(2-chloroethyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine

C12H24ClNO — CID 65164949

IUPACN-(2-chloroethyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
SMILESCCCN(CCCl)CCCC1CCCO1
InChIInChI=1S/C12H24ClNO/c1-2-8-14(10-7-13)9-3-5-12-6-4-11-15-12/h12H,2-11H2,1H3
InChIKeyAEFBVNWJBPKBKZ-UHFFFAOYSA-N
MW233.78 g/mol
LogP2.90
Rot. Bonds8

About N-(2-chloroethyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine

N-(2-chloroethyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine (PubChem CID 65164949) has the molecular formula C12H24ClNO and a molecular weight of 233.78 g/mol. Its IUPAC name is N-(2-chloroethyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
PubChem CID65164949
Molecular FormulaC12H24ClNO
Molecular Weight233.78 g/mol
Exact Mass233.15
IUPAC NameN-(2-chloroethyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine
SMILESCCCN(CCCl)CCCC1CCCO1
InChIInChI=1S/C12H24ClNO/c1-2-8-14(10-7-13)9-3-5-12-6-4-11-15-12/h12H,2-11H2,1H3
InChIKeyAEFBVNWJBPKBKZ-UHFFFAOYSA-N
XLogP2.90
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.78
LogP ≤ 52.90
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 N-(2-chloroethyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine?
The IUPAC name of N-(2-chloroethyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine (CID 65164949) is N-(2-chloroethyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine?
The canonical SMILES for N-(2-chloroethyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine is CCCN(CCCl)CCCC1CCCO1.
What is the InChIKey of N-(2-chloroethyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine?
The InChIKey is AEFBVNWJBPKBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24ClNO/c1-2-8-14(10-7-13)9-3-5-12-6-4-11-15-12/h12H,2-11H2,1H3.
What are the key properties of N-(2-chloroethyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine?
N-(2-chloroethyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine has a molecular weight of 233.78 g/mol, XLogP of 2.90, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-3-(oxolan-2-yl)-N-propylpropan-1-amine is sourced from PubChem (CID 65164949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).