(2S)-N-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]butan-2-amine

C16H27NO — CID 2182357

IUPAC(2S)-N-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]butan-2-amine
SMILESCC[C@H](C)NCCOc1ccc(C(C)C)c(C)c1
InChIInChI=1S/C16H27NO/c1-6-14(5)17-9-10-18-15-7-8-16(12(2)3)13(4)11-15/h7-8,11-12,14,17H,6,9-10H2,1-5H3/t14-/m0/s1
InChIKeyOYPJURPLTGCCRM-AWEZNQCLSA-N
MW249.40 g/mol
LogP3.89
Rot. Bonds7

About (2S)-N-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]butan-2-amine

(2S)-N-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]butan-2-amine (PubChem CID 2182357) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is (2S)-N-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-N-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]butan-2-amine
PubChem CID2182357
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name(2S)-N-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]butan-2-amine
SMILESCC[C@H](C)NCCOc1ccc(C(C)C)c(C)c1
InChIInChI=1S/C16H27NO/c1-6-14(5)17-9-10-18-15-7-8-16(12(2)3)13(4)11-15/h7-8,11-12,14,17H,6,9-10H2,1-5H3/t14-/m0/s1
InChIKeyOYPJURPLTGCCRM-AWEZNQCLSA-N
XLogP3.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 53.89
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

3-methyl-N-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]butan-2-amine
CID 60690385
(2S,3S)-3-methyl-2-[2-(3-methyl-4-propan-2-ylphenoxy)ethylamino]pentanoic acid
CID 122099927
4-(3-methyl-4-propan-2-ylphenoxy)-N-propan-2-ylbutan-1-amine
CID 55077310
2-methyl-N-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]propan-2-amine
CID 2299544
N-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]hexan-1-amine
CID 60661709
1-(3-methyl-4-propan-2-ylphenoxy)-N-propylbutan-2-amine
CID 63475949
5-(3-methyl-4-propan-2-ylphenoxy)-N-propylpentan-1-amine
CID 63498576
N-[2-(3-phenoxyphenoxy)ethyl]butan-2-amine
CID 63516697
N-[2-(6-bromonaphthalen-2-yl)oxyethyl]butan-2-amine
CID 55195327
3-(3-methyl-4-propan-2-ylphenoxy)propan-1-ol
CID 43509991
N-[2-(4-ethylphenoxy)ethyl]butan-2-amine
CID 54802109
N-[3-(3-methyl-4-propan-2-ylphenoxy)propyl]butan-1-amine;oxalic acid
CID 2924198

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]butan-2-amine?
The IUPAC name of (2S)-N-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]butan-2-amine (CID 2182357) is (2S)-N-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]butan-2-amine.
What is the SMILES notation for (2S)-N-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]butan-2-amine?
The canonical SMILES for (2S)-N-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]butan-2-amine is CC[C@H](C)NCCOc1ccc(C(C)C)c(C)c1.
What is the InChIKey of (2S)-N-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]butan-2-amine?
The InChIKey is OYPJURPLTGCCRM-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H27NO/c1-6-14(5)17-9-10-18-15-7-8-16(12(2)3)13(4)11-15/h7-8,11-12,14,17H,6,9-10H2,1-5H3/t14-/m0/s1.
What are the key properties of (2S)-N-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]butan-2-amine?
(2S)-N-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]butan-2-amine has a molecular weight of 249.40 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(3-methyl-4-propan-2-ylphenoxy)ethyl]butan-2-amine is sourced from PubChem (CID 2182357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).