N-(2-chloroethyl)-N-[3-(oxolan-2-yl)propyl]butan-1-amine

C13H26ClNO — CID 65165558

IUPACN-(2-chloroethyl)-N-[3-(oxolan-2-yl)propyl]butan-1-amine
SMILESCCCCN(CCCl)CCCC1CCCO1
InChIInChI=1S/C13H26ClNO/c1-2-3-9-15(11-8-14)10-4-6-13-7-5-12-16-13/h13H,2-12H2,1H3
InChIKeyKMELWIXQCBGYPK-UHFFFAOYSA-N
MW247.81 g/mol
LogP3.29
Rot. Bonds9

About N-(2-chloroethyl)-N-[3-(oxolan-2-yl)propyl]butan-1-amine

N-(2-chloroethyl)-N-[3-(oxolan-2-yl)propyl]butan-1-amine (PubChem CID 65165558) has the molecular formula C13H26ClNO and a molecular weight of 247.81 g/mol. Its IUPAC name is N-(2-chloroethyl)-N-[3-(oxolan-2-yl)propyl]butan-1-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-N-[3-(oxolan-2-yl)propyl]butan-1-amine
PubChem CID65165558
Molecular FormulaC13H26ClNO
Molecular Weight247.81 g/mol
Exact Mass247.17
IUPAC NameN-(2-chloroethyl)-N-[3-(oxolan-2-yl)propyl]butan-1-amine
SMILESCCCCN(CCCl)CCCC1CCCO1
InChIInChI=1S/C13H26ClNO/c1-2-3-9-15(11-8-14)10-4-6-13-7-5-12-16-13/h13H,2-12H2,1H3
InChIKeyKMELWIXQCBGYPK-UHFFFAOYSA-N
XLogP3.29
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.81
LogP ≤ 53.29
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)-N-[3-(oxolan-2-yl)propyl]butan-1-amine?
The IUPAC name of N-(2-chloroethyl)-N-[3-(oxolan-2-yl)propyl]butan-1-amine (CID 65165558) is N-(2-chloroethyl)-N-[3-(oxolan-2-yl)propyl]butan-1-amine.
What is the SMILES notation for N-(2-chloroethyl)-N-[3-(oxolan-2-yl)propyl]butan-1-amine?
The canonical SMILES for N-(2-chloroethyl)-N-[3-(oxolan-2-yl)propyl]butan-1-amine is CCCCN(CCCl)CCCC1CCCO1.
What is the InChIKey of N-(2-chloroethyl)-N-[3-(oxolan-2-yl)propyl]butan-1-amine?
The InChIKey is KMELWIXQCBGYPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26ClNO/c1-2-3-9-15(11-8-14)10-4-6-13-7-5-12-16-13/h13H,2-12H2,1H3.
What are the key properties of N-(2-chloroethyl)-N-[3-(oxolan-2-yl)propyl]butan-1-amine?
N-(2-chloroethyl)-N-[3-(oxolan-2-yl)propyl]butan-1-amine has a molecular weight of 247.81 g/mol, XLogP of 3.29, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-N-[3-(oxolan-2-yl)propyl]butan-1-amine is sourced from PubChem (CID 65165558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).