N-[3-(4-chlorophenoxy)propyl]-2-methylpropan-2-amine

C13H20ClNO — CID 2249928

IUPACN-[3-(4-chlorophenoxy)propyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCCCOc1ccc(Cl)cc1
InChIInChI=1S/C13H20ClNO/c1-13(2,3)15-9-4-10-16-12-7-5-11(14)6-8-12/h5-8,15H,4,9-10H2,1-3H3
InChIKeyFKKGOUXJCMBJQJ-UHFFFAOYSA-N
MW241.76 g/mol
LogP3.50
Rot. Bonds5

About N-[3-(4-chlorophenoxy)propyl]-2-methylpropan-2-amine

N-[3-(4-chlorophenoxy)propyl]-2-methylpropan-2-amine (PubChem CID 2249928) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is N-[3-(4-chlorophenoxy)propyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[3-(4-chlorophenoxy)propyl]-2-methylpropan-2-amine
PubChem CID2249928
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC NameN-[3-(4-chlorophenoxy)propyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCCCOc1ccc(Cl)cc1
InChIInChI=1S/C13H20ClNO/c1-13(2,3)15-9-4-10-16-12-7-5-11(14)6-8-12/h5-8,15H,4,9-10H2,1-3H3
InChIKeyFKKGOUXJCMBJQJ-UHFFFAOYSA-N
XLogP3.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 53.50
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-[3-(4-chlorophenoxy)propyl]-2-methylpropan-2-amine?
The IUPAC name of N-[3-(4-chlorophenoxy)propyl]-2-methylpropan-2-amine (CID 2249928) is N-[3-(4-chlorophenoxy)propyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[3-(4-chlorophenoxy)propyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[3-(4-chlorophenoxy)propyl]-2-methylpropan-2-amine is CC(C)(C)NCCCOc1ccc(Cl)cc1.
What is the InChIKey of N-[3-(4-chlorophenoxy)propyl]-2-methylpropan-2-amine?
The InChIKey is FKKGOUXJCMBJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-13(2,3)15-9-4-10-16-12-7-5-11(14)6-8-12/h5-8,15H,4,9-10H2,1-3H3.
What are the key properties of N-[3-(4-chlorophenoxy)propyl]-2-methylpropan-2-amine?
N-[3-(4-chlorophenoxy)propyl]-2-methylpropan-2-amine has a molecular weight of 241.76 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chlorophenoxy)propyl]-2-methylpropan-2-amine is sourced from PubChem (CID 2249928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).