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

C16H27NO — CID 2250755

IUPACN-tert-butyl-4-(3,5-dimethylphenoxy)butan-1-amine
SMILESCc1cc(C)cc(OCCCCNC(C)(C)C)c1
InChIInChI=1S/C16H27NO/c1-13-10-14(2)12-15(11-13)18-9-7-6-8-17-16(3,4)5/h10-12,17H,6-9H2,1-5H3
InChIKeyWGVQUNMZRXYVDT-UHFFFAOYSA-N
MW249.40 g/mol
LogP3.85
Rot. Bonds6

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

N-tert-butyl-4-(3,5-dimethylphenoxy)butan-1-amine (PubChem CID 2250755) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is N-tert-butyl-4-(3,5-dimethylphenoxy)butan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-4-(3,5-dimethylphenoxy)butan-1-amine
PubChem CID2250755
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC NameN-tert-butyl-4-(3,5-dimethylphenoxy)butan-1-amine
SMILESCc1cc(C)cc(OCCCCNC(C)(C)C)c1
InChIInChI=1S/C16H27NO/c1-13-10-14(2)12-15(11-13)18-9-7-6-8-17-16(3,4)5/h10-12,17H,6-9H2,1-5H3
InChIKeyWGVQUNMZRXYVDT-UHFFFAOYSA-N
XLogP3.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.85
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-(3,5-dichlorophenoxy)butan-1-amine
CID 62485378
N-tert-butyl-5-(4-chloro-3,5-dimethylphenoxy)pentan-1-amine
CID 63497724
2-methyl-N-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]propan-2-amine
CID 62597906
N-tert-butyl-5-(2,3,5-trimethylphenoxy)pentan-1-amine
CID 63497364
3-(3,5-dimethylphenoxy)-N-ethylpropan-1-amine
CID 28878857
N-tert-butyl-5-(4-tert-butylphenoxy)pentan-1-amine
CID 63497163
N-tert-butyl-4-[(6-methyl-3-pyridinyl)oxy]butan-1-amine
CID 55073143
1-[2-(3,5-dimethylphenoxy)ethoxy]-3,5-dimethylbenzene
CID 2944428
3-(3,5-dimethylphenoxy)-N-methylpropan-1-amine
CID 23010528
N-tert-butyl-5-(3-methyl-4-propan-2-ylphenoxy)pentan-1-amine
CID 63498749
N-tert-butyl-4-(2,3,5-trimethylphenoxy)butan-1-amine;oxalic acid
CID 2865538
4-(3-bromo-4-fluorophenoxy)-N-tert-butylbutan-1-amine
CID 83234495

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(3,5-dimethylphenoxy)butan-1-amine?
The IUPAC name of N-tert-butyl-4-(3,5-dimethylphenoxy)butan-1-amine (CID 2250755) is N-tert-butyl-4-(3,5-dimethylphenoxy)butan-1-amine.
What is the SMILES notation for N-tert-butyl-4-(3,5-dimethylphenoxy)butan-1-amine?
The canonical SMILES for N-tert-butyl-4-(3,5-dimethylphenoxy)butan-1-amine is Cc1cc(C)cc(OCCCCNC(C)(C)C)c1.
What is the InChIKey of N-tert-butyl-4-(3,5-dimethylphenoxy)butan-1-amine?
The InChIKey is WGVQUNMZRXYVDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-13-10-14(2)12-15(11-13)18-9-7-6-8-17-16(3,4)5/h10-12,17H,6-9H2,1-5H3.
What are the key properties of N-tert-butyl-4-(3,5-dimethylphenoxy)butan-1-amine?
N-tert-butyl-4-(3,5-dimethylphenoxy)butan-1-amine has a molecular weight of 249.40 g/mol, XLogP of 3.85, 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-dimethylphenoxy)butan-1-amine is sourced from PubChem (CID 2250755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).