N-tert-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine

C17H29NO — CID 62485325

IUPACN-tert-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine
SMILESCc1ccc(C)c(OCCCCNC(C)(C)C)c1C
InChIInChI=1S/C17H29NO/c1-13-9-10-14(2)16(15(13)3)19-12-8-7-11-18-17(4,5)6/h9-10,18H,7-8,11-12H2,1-6H3
InChIKeyBWNYMXPCCRKHSV-UHFFFAOYSA-N
MW263.42 g/mol
LogP4.16
Rot. Bonds6

About N-tert-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine

N-tert-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine (PubChem CID 62485325) has the molecular formula C17H29NO and a molecular weight of 263.42 g/mol. Its IUPAC name is N-tert-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine
PubChem CID62485325
Molecular FormulaC17H29NO
Molecular Weight263.42 g/mol
Exact Mass263.22
IUPAC NameN-tert-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine
SMILESCc1ccc(C)c(OCCCCNC(C)(C)C)c1C
InChIInChI=1S/C17H29NO/c1-13-9-10-14(2)16(15(13)3)19-12-8-7-11-18-17(4,5)6/h9-10,18H,7-8,11-12H2,1-6H3
InChIKeyBWNYMXPCCRKHSV-UHFFFAOYSA-N
XLogP4.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.42
LogP ≤ 54.16
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-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine;hydrochloride
CID 2866081
2,2-dimethyl-6-(2,3,6-trimethylphenoxy)hexan-1-amine
CID 106708623
2-(9-bromononoxy)-1,3,4-trimethylbenzene
CID 105343302
2-(3-bromopropoxy)-1,3,4-trimethylbenzene
CID 43345569
N-tert-butyl-5-(2,3,5-trimethylphenoxy)pentan-1-amine
CID 63497364
N-tert-butyl-4-(3,5-dimethylphenoxy)butan-1-amine
CID 2250755
2-methyl-2-(methylamino)-5-(2,3,6-trimethylphenoxy)pentan-1-ol
CID 64807692
1-[4-(2,3,6-trimethylphenoxy)butyl]aziridine
CID 125464384
N-[2-(2,3,6-trimethylphenoxy)ethyl]butan-1-amine
CID 2262500
N-tert-butyl-5-(4-tert-butylphenoxy)pentan-1-amine
CID 63497163
1-amino-2-methyl-5-(2,3,6-trimethylphenoxy)pentan-2-ol
CID 64813384
N-tert-butyl-4-[(6-methyl-3-pyridinyl)oxy]butan-1-amine
CID 55073143

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine?
The IUPAC name of N-tert-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine (CID 62485325) is N-tert-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine.
What is the SMILES notation for N-tert-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine?
The canonical SMILES for N-tert-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine is Cc1ccc(C)c(OCCCCNC(C)(C)C)c1C.
What is the InChIKey of N-tert-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine?
The InChIKey is BWNYMXPCCRKHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29NO/c1-13-9-10-14(2)16(15(13)3)19-12-8-7-11-18-17(4,5)6/h9-10,18H,7-8,11-12H2,1-6H3.
What are the key properties of N-tert-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine?
N-tert-butyl-4-(2,3,6-trimethylphenoxy)butan-1-amine has a molecular weight of 263.42 g/mol, XLogP of 4.16, 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-(2,3,6-trimethylphenoxy)butan-1-amine is sourced from PubChem (CID 62485325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).