3,3-dimethyl-N-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]butan-1-amine

C18H31NO — CID 63515562

IUPAC3,3-dimethyl-N-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]butan-1-amine
SMILESCc1cc(OCCNCCC(C)(C)C)cc(C(C)C)c1
InChIInChI=1S/C18H31NO/c1-14(2)16-11-15(3)12-17(13-16)20-10-9-19-8-7-18(4,5)6/h11-14,19H,7-10H2,1-6H3
InChIKeyKKMXTJQNIXQCOX-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.52
Rot. Bonds7

About 3,3-dimethyl-N-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]butan-1-amine

3,3-dimethyl-N-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]butan-1-amine (PubChem CID 63515562) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 3,3-dimethyl-N-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]butan-1-amine.

Molecular Properties

Compound Name3,3-dimethyl-N-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]butan-1-amine
PubChem CID63515562
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name3,3-dimethyl-N-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]butan-1-amine
SMILESCc1cc(OCCNCCC(C)(C)C)cc(C(C)C)c1
InChIInChI=1S/C18H31NO/c1-14(2)16-11-15(3)12-17(13-16)20-10-9-19-8-7-18(4,5)6/h11-14,19H,7-10H2,1-6H3
InChIKeyKKMXTJQNIXQCOX-UHFFFAOYSA-N
XLogP4.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.52
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

2-methyl-N-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]propan-2-amine
CID 62597906
N-[3-(3-methyl-5-propan-2-ylphenoxy)propyl]butan-1-amine
CID 2296857
2-methyl-N-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]butan-2-amine
CID 63515727
1-[3-(3-methyl-5-propan-2-ylphenoxy)propylamino]propan-2-ol
CID 2978151
(2S)-1-[3-(3-methyl-5-propan-2-ylphenoxy)propylamino]propan-2-ol
CID 7375831
5-methyl-N-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]hexan-2-amine
CID 63515560
N-[2-[2-(3-methyl-5-propan-2-ylphenoxy)ethoxy]ethyl]prop-2-en-1-amine
CID 2581106
N-[2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)ethyl]-3,3-dimethylbutan-1-amine
CID 63516251
N-[2-(4-bromophenoxy)ethyl]-3,3-dimethylbutan-1-amine
CID 62572745
N-[2-(4-ethylphenoxy)ethyl]-3,3-dimethylbutan-1-amine
CID 62572737
1-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]piperidine
CID 803139
3-(3,3-dimethylbutoxy)-5-methylphenol
CID 107679623

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]butan-1-amine?
The IUPAC name of 3,3-dimethyl-N-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]butan-1-amine (CID 63515562) is 3,3-dimethyl-N-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]butan-1-amine.
What is the SMILES notation for 3,3-dimethyl-N-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]butan-1-amine?
The canonical SMILES for 3,3-dimethyl-N-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]butan-1-amine is Cc1cc(OCCNCCC(C)(C)C)cc(C(C)C)c1.
What is the InChIKey of 3,3-dimethyl-N-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]butan-1-amine?
The InChIKey is KKMXTJQNIXQCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-14(2)16-11-15(3)12-17(13-16)20-10-9-19-8-7-18(4,5)6/h11-14,19H,7-10H2,1-6H3.
What are the key properties of 3,3-dimethyl-N-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]butan-1-amine?
3,3-dimethyl-N-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]butan-1-amine has a molecular weight of 277.45 g/mol, XLogP of 4.52, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[2-(3-methyl-5-propan-2-ylphenoxy)ethyl]butan-1-amine is sourced from PubChem (CID 63515562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).