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

C17H28ClNO — CID 2298399

IUPACN-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCCCOc1ccc(Cl)cc1C(C)(C)C
InChIInChI=1S/C17H28ClNO/c1-16(2,3)14-12-13(18)8-9-15(14)20-11-7-10-19-17(4,5)6/h8-9,12,19H,7,10-11H2,1-6H3
InChIKeyOEBXAJZBCCQUJV-UHFFFAOYSA-N
MW297.87 g/mol
LogP4.79
Rot. Bonds5

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

N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2-methylpropan-2-amine (PubChem CID 2298399) has the molecular formula C17H28ClNO and a molecular weight of 297.87 g/mol. Its IUPAC name is N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2-methylpropan-2-amine
PubChem CID2298399
Molecular FormulaC17H28ClNO
Molecular Weight297.87 g/mol
Exact Mass297.19
IUPAC NameN-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCCCOc1ccc(Cl)cc1C(C)(C)C
InChIInChI=1S/C17H28ClNO/c1-16(2,3)14-12-13(18)8-9-15(14)20-11-7-10-19-17(4,5)6/h8-9,12,19H,7,10-11H2,1-6H3
InChIKeyOEBXAJZBCCQUJV-UHFFFAOYSA-N
XLogP4.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.87
LogP ≤ 54.79
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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Related Compounds

N-tert-butyl-4-(2-tert-butyl-4-chlorophenoxy)butan-1-amine
CID 2297519
N-[3-(2-tert-butyl-4-methylphenoxy)propyl]-2-methylpropan-2-amine;hydrochloride
CID 2866024
3-(2-tert-butyl-4-chlorophenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 2299839
N'-[4-(2-tert-butyl-4-chlorophenoxy)butyl]ethane-1,2-diamine
CID 2296670
N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine
CID 2935333
N-[2-(2-tert-butyl-4-ethylphenoxy)ethyl]-2-methylpropan-2-amine
CID 63476113
2-(2-tert-butyl-4-chlorophenoxy)ethyl-dimethylazanium
CID 7413417
N-[2-(2-tert-butylphenoxy)ethyl]-2-methylpropan-2-amine
CID 54797243
7-(2-tert-butyl-4-chlorophenoxy)heptanoic acid
CID 57447300
N-[3-(2-chloro-5-methylphenoxy)propyl]-2-methylpropan-2-amine
CID 2865567
1-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]pyrrolidin-1-ium
CID 7381474
1-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-4-methylpiperazine
CID 2299696

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2-methylpropan-2-amine?
The IUPAC name of N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2-methylpropan-2-amine (CID 2298399) is N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2-methylpropan-2-amine is CC(C)(C)NCCCOc1ccc(Cl)cc1C(C)(C)C.
What is the InChIKey of N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2-methylpropan-2-amine?
The InChIKey is OEBXAJZBCCQUJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28ClNO/c1-16(2,3)14-12-13(18)8-9-15(14)20-11-7-10-19-17(4,5)6/h8-9,12,19H,7,10-11H2,1-6H3.
What are the key properties of N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2-methylpropan-2-amine?
N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2-methylpropan-2-amine has a molecular weight of 297.87 g/mol, XLogP of 4.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2-methylpropan-2-amine is sourced from PubChem (CID 2298399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).