N-tert-butyl-4-(3,5-dichlorophenoxy)butan-1-amine

C14H21Cl2NO — CID 62485378

IUPACN-tert-butyl-4-(3,5-dichlorophenoxy)butan-1-amine
SMILESCC(C)(C)NCCCCOc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H21Cl2NO/c1-14(2,3)17-6-4-5-7-18-13-9-11(15)8-12(16)10-13/h8-10,17H,4-7H2,1-3H3
InChIKeyQSIZLVRJCSOEFI-UHFFFAOYSA-N
MW290.23 g/mol
LogP4.54
Rot. Bonds6

About N-tert-butyl-4-(3,5-dichlorophenoxy)butan-1-amine

N-tert-butyl-4-(3,5-dichlorophenoxy)butan-1-amine (PubChem CID 62485378) has the molecular formula C14H21Cl2NO and a molecular weight of 290.23 g/mol. Its IUPAC name is N-tert-butyl-4-(3,5-dichlorophenoxy)butan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-4-(3,5-dichlorophenoxy)butan-1-amine
PubChem CID62485378
Molecular FormulaC14H21Cl2NO
Molecular Weight290.23 g/mol
Exact Mass289.10
IUPAC NameN-tert-butyl-4-(3,5-dichlorophenoxy)butan-1-amine
SMILESCC(C)(C)NCCCCOc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C14H21Cl2NO/c1-14(2,3)17-6-4-5-7-18-13-9-11(15)8-12(16)10-13/h8-10,17H,4-7H2,1-3H3
InChIKeyQSIZLVRJCSOEFI-UHFFFAOYSA-N
XLogP4.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 54.54
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-5-(4-chloro-3,5-dimethylphenoxy)pentan-1-amine
CID 63497724
N-tert-butyl-4-(3,5-dimethylphenoxy)butan-1-amine
CID 2250755
1,3-dichloro-5-[5-(3,5-dichlorophenoxy)pentoxy]benzene
CID 59168458
N-tert-butyl-5-(4-tert-butylphenoxy)pentan-1-amine
CID 63497163
4-(3-bromo-4-fluorophenoxy)-N-tert-butylbutan-1-amine
CID 83234495
N-tert-butyl-4-(2-tert-butyl-4-chlorophenoxy)butan-1-amine
CID 2297519
1,3-dichloro-5-(5-chloropentoxy)benzene
CID 43621927
N-tert-butyl-5-(3-methyl-4-propan-2-ylphenoxy)pentan-1-amine
CID 63498749
N-tert-butyl-4-[(6-methyl-3-pyridinyl)oxy]butan-1-amine
CID 55073143
N-tert-butyl-5-(2,3-dihydro-1H-inden-5-yloxy)pentan-1-amine
CID 62458571
N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]-2-methylpropan-2-amine
CID 2298399
N'-tert-butyl-N-[2-(4-chlorophenoxy)ethyl]ethane-1,2-diamine
CID 113405421

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(3,5-dichlorophenoxy)butan-1-amine?
The IUPAC name of N-tert-butyl-4-(3,5-dichlorophenoxy)butan-1-amine (CID 62485378) is N-tert-butyl-4-(3,5-dichlorophenoxy)butan-1-amine.
What is the SMILES notation for N-tert-butyl-4-(3,5-dichlorophenoxy)butan-1-amine?
The canonical SMILES for N-tert-butyl-4-(3,5-dichlorophenoxy)butan-1-amine is CC(C)(C)NCCCCOc1cc(Cl)cc(Cl)c1.
What is the InChIKey of N-tert-butyl-4-(3,5-dichlorophenoxy)butan-1-amine?
The InChIKey is QSIZLVRJCSOEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21Cl2NO/c1-14(2,3)17-6-4-5-7-18-13-9-11(15)8-12(16)10-13/h8-10,17H,4-7H2,1-3H3.
What are the key properties of N-tert-butyl-4-(3,5-dichlorophenoxy)butan-1-amine?
N-tert-butyl-4-(3,5-dichlorophenoxy)butan-1-amine has a molecular weight of 290.23 g/mol, XLogP of 4.54, 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-(3,5-dichlorophenoxy)butan-1-amine is sourced from PubChem (CID 62485378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).