N-[2-(3-chloroprop-2-enoxy)ethyl]propan-2-amine

C8H16ClNO — CID 76940641

IUPACN-[2-(3-chloroprop-2-enoxy)ethyl]propan-2-amine
SMILESCC(C)NCCOCC=CCl
InChIInChI=1S/C8H16ClNO/c1-8(2)10-5-7-11-6-3-4-9/h3-4,8,10H,5-7H2,1-2H3
InChIKeyQRQOLAGDWXWPAW-UHFFFAOYSA-N
MW177.67 g/mol
LogP1.75
Rot. Bonds6

About N-[2-(3-chloroprop-2-enoxy)ethyl]propan-2-amine

N-[2-(3-chloroprop-2-enoxy)ethyl]propan-2-amine (PubChem CID 76940641) has the molecular formula C8H16ClNO and a molecular weight of 177.67 g/mol. Its IUPAC name is N-[2-(3-chloroprop-2-enoxy)ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-(3-chloroprop-2-enoxy)ethyl]propan-2-amine
PubChem CID76940641
Molecular FormulaC8H16ClNO
Molecular Weight177.67 g/mol
Exact Mass177.09
IUPAC NameN-[2-(3-chloroprop-2-enoxy)ethyl]propan-2-amine
SMILESCC(C)NCCOCC=CCl
InChIInChI=1S/C8H16ClNO/c1-8(2)10-5-7-11-6-3-4-9/h3-4,8,10H,5-7H2,1-2H3
InChIKeyQRQOLAGDWXWPAW-UHFFFAOYSA-N
XLogP1.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.67
LogP ≤ 51.75
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 N-[2-(3-chloroprop-2-enoxy)ethyl]propan-2-amine?
The IUPAC name of N-[2-(3-chloroprop-2-enoxy)ethyl]propan-2-amine (CID 76940641) is N-[2-(3-chloroprop-2-enoxy)ethyl]propan-2-amine.
What is the SMILES notation for N-[2-(3-chloroprop-2-enoxy)ethyl]propan-2-amine?
The canonical SMILES for N-[2-(3-chloroprop-2-enoxy)ethyl]propan-2-amine is CC(C)NCCOCC=CCl.
What is the InChIKey of N-[2-(3-chloroprop-2-enoxy)ethyl]propan-2-amine?
The InChIKey is QRQOLAGDWXWPAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16ClNO/c1-8(2)10-5-7-11-6-3-4-9/h3-4,8,10H,5-7H2,1-2H3.
What are the key properties of N-[2-(3-chloroprop-2-enoxy)ethyl]propan-2-amine?
N-[2-(3-chloroprop-2-enoxy)ethyl]propan-2-amine has a molecular weight of 177.67 g/mol, XLogP of 1.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-chloroprop-2-enoxy)ethyl]propan-2-amine is sourced from PubChem (CID 76940641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).