N-tert-butyl-4-(2-tert-butyl-4-chlorophenoxy)butan-1-amine

C18H30ClNO — CID 2297519

IUPACN-tert-butyl-4-(2-tert-butyl-4-chlorophenoxy)butan-1-amine
SMILESCC(C)(C)NCCCCOc1ccc(Cl)cc1C(C)(C)C
InChIInChI=1S/C18H30ClNO/c1-17(2,3)15-13-14(19)9-10-16(15)21-12-8-7-11-20-18(4,5)6/h9-10,13,20H,7-8,11-12H2,1-6H3
InChIKeySKKHCNZMAHEQCV-UHFFFAOYSA-N
MW311.90 g/mol
LogP5.18
Rot. Bonds6

About N-tert-butyl-4-(2-tert-butyl-4-chlorophenoxy)butan-1-amine

N-tert-butyl-4-(2-tert-butyl-4-chlorophenoxy)butan-1-amine (PubChem CID 2297519) has the molecular formula C18H30ClNO and a molecular weight of 311.90 g/mol. Its IUPAC name is N-tert-butyl-4-(2-tert-butyl-4-chlorophenoxy)butan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-4-(2-tert-butyl-4-chlorophenoxy)butan-1-amine
PubChem CID2297519
Molecular FormulaC18H30ClNO
Molecular Weight311.90 g/mol
Exact Mass311.20
IUPAC NameN-tert-butyl-4-(2-tert-butyl-4-chlorophenoxy)butan-1-amine
SMILESCC(C)(C)NCCCCOc1ccc(Cl)cc1C(C)(C)C
InChIInChI=1S/C18H30ClNO/c1-17(2,3)15-13-14(19)9-10-16(15)21-12-8-7-11-20-18(4,5)6/h9-10,13,20H,7-8,11-12H2,1-6H3
InChIKeySKKHCNZMAHEQCV-UHFFFAOYSA-N
XLogP5.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.90
LogP ≤ 55.18
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-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2-methylpropan-2-amine
CID 2298399
N'-[4-(2-tert-butyl-4-chlorophenoxy)butyl]ethane-1,2-diamine
CID 2296670
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-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine
CID 2935333
7-(2-tert-butyl-4-chlorophenoxy)heptanoic acid
CID 57447300
2-(2-tert-butyl-4-chlorophenoxy)ethyl-dimethylazanium
CID 7413417
1-[4-(2-tert-butyl-4-chlorophenoxy)butyl]-4-methylpiperazine
CID 2299696
N-[2-(2-tert-butyl-4-ethylphenoxy)ethyl]-2-methylpropan-2-amine
CID 63476113
N-tert-butyl-4-(3,5-dichlorophenoxy)butan-1-amine
CID 62485378
4-(2-bromo-4-fluorophenoxy)-N-tert-butylbutan-1-amine
CID 62450936
1-[2-(2-tert-butyl-4-chlorophenoxy)ethyl]pyrrolidin-1-ium
CID 7381474

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(2-tert-butyl-4-chlorophenoxy)butan-1-amine?
The IUPAC name of N-tert-butyl-4-(2-tert-butyl-4-chlorophenoxy)butan-1-amine (CID 2297519) is N-tert-butyl-4-(2-tert-butyl-4-chlorophenoxy)butan-1-amine.
What is the SMILES notation for N-tert-butyl-4-(2-tert-butyl-4-chlorophenoxy)butan-1-amine?
The canonical SMILES for N-tert-butyl-4-(2-tert-butyl-4-chlorophenoxy)butan-1-amine is CC(C)(C)NCCCCOc1ccc(Cl)cc1C(C)(C)C.
What is the InChIKey of N-tert-butyl-4-(2-tert-butyl-4-chlorophenoxy)butan-1-amine?
The InChIKey is SKKHCNZMAHEQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30ClNO/c1-17(2,3)15-13-14(19)9-10-16(15)21-12-8-7-11-20-18(4,5)6/h9-10,13,20H,7-8,11-12H2,1-6H3.
What are the key properties of N-tert-butyl-4-(2-tert-butyl-4-chlorophenoxy)butan-1-amine?
N-tert-butyl-4-(2-tert-butyl-4-chlorophenoxy)butan-1-amine has a molecular weight of 311.90 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(2-tert-butyl-4-chlorophenoxy)butan-1-amine is sourced from PubChem (CID 2297519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).