N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-3-methoxypropan-1-amine

C17H28ClNO2 — CID 2298353

IUPACN-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-3-methoxypropan-1-amine
SMILESCOCCCNCCCOc1ccc(Cl)cc1C(C)(C)C
InChIInChI=1S/C17H28ClNO2/c1-17(2,3)15-13-14(18)7-8-16(15)21-12-6-10-19-9-5-11-20-4/h7-8,13,19H,5-6,9-12H2,1-4H3
InChIKeyHPECOWXNRPSDOW-UHFFFAOYSA-N
MW313.87 g/mol
LogP4.03
Rot. Bonds9

About N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-3-methoxypropan-1-amine

N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-3-methoxypropan-1-amine (PubChem CID 2298353) has the molecular formula C17H28ClNO2 and a molecular weight of 313.87 g/mol. Its IUPAC name is N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-3-methoxypropan-1-amine.

Molecular Properties

Compound NameN-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-3-methoxypropan-1-amine
PubChem CID2298353
Molecular FormulaC17H28ClNO2
Molecular Weight313.87 g/mol
Exact Mass313.18
IUPAC NameN-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-3-methoxypropan-1-amine
SMILESCOCCCNCCCOc1ccc(Cl)cc1C(C)(C)C
InChIInChI=1S/C17H28ClNO2/c1-17(2,3)15-13-14(18)7-8-16(15)21-12-6-10-19-9-5-11-20-4/h7-8,13,19H,5-6,9-12H2,1-4H3
InChIKeyHPECOWXNRPSDOW-UHFFFAOYSA-N
XLogP4.03
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.87
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(2-tert-butyl-4-chlorophenoxy)propyl]-3-methoxypropan-1-amine?
The IUPAC name of N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-3-methoxypropan-1-amine (CID 2298353) is N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-3-methoxypropan-1-amine.
What is the SMILES notation for N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-3-methoxypropan-1-amine?
The canonical SMILES for N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-3-methoxypropan-1-amine is COCCCNCCCOc1ccc(Cl)cc1C(C)(C)C.
What is the InChIKey of N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-3-methoxypropan-1-amine?
The InChIKey is HPECOWXNRPSDOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNO2/c1-17(2,3)15-13-14(18)7-8-16(15)21-12-6-10-19-9-5-11-20-4/h7-8,13,19H,5-6,9-12H2,1-4H3.
What are the key properties of N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-3-methoxypropan-1-amine?
N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-3-methoxypropan-1-amine has a molecular weight of 313.87 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-3-methoxypropan-1-amine is sourced from PubChem (CID 2298353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).