N-[(1S)-1-[2-[(2R)-butan-2-yl]oxyphenyl]ethyl]-2-methylpropan-1-amine

C16H27NO — CID 100556033

IUPACN-[(1S)-1-[2-[(2R)-butan-2-yl]oxyphenyl]ethyl]-2-methylpropan-1-amine
SMILESCC[C@@H](C)Oc1ccccc1[C@H](C)NCC(C)C
InChIInChI=1S/C16H27NO/c1-6-13(4)18-16-10-8-7-9-15(16)14(5)17-11-12(2)3/h7-10,12-14,17H,6,11H2,1-5H3/t13-,14+/m1/s1
InChIKeyKAQOLNJUJXJJMK-KGLIPLIRSA-N
MW249.40 g/mol
LogP4.17
Rot. Bonds7

About N-[(1S)-1-[2-[(2R)-butan-2-yl]oxyphenyl]ethyl]-2-methylpropan-1-amine

N-[(1S)-1-[2-[(2R)-butan-2-yl]oxyphenyl]ethyl]-2-methylpropan-1-amine (PubChem CID 100556033) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is N-[(1S)-1-[2-[(2R)-butan-2-yl]oxyphenyl]ethyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[(1S)-1-[2-[(2R)-butan-2-yl]oxyphenyl]ethyl]-2-methylpropan-1-amine
PubChem CID100556033
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC NameN-[(1S)-1-[2-[(2R)-butan-2-yl]oxyphenyl]ethyl]-2-methylpropan-1-amine
SMILESCC[C@@H](C)Oc1ccccc1[C@H](C)NCC(C)C
InChIInChI=1S/C16H27NO/c1-6-13(4)18-16-10-8-7-9-15(16)14(5)17-11-12(2)3/h7-10,12-14,17H,6,11H2,1-5H3/t13-,14+/m1/s1
InChIKeyKAQOLNJUJXJJMK-KGLIPLIRSA-N
XLogP4.17
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 ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-[2-[(2R)-butan-2-yl]oxyphenyl]-N-ethylethanamine
CID 93007357
1-(2-butan-2-yloxyphenyl)-N-(cyclohexylmethyl)ethanamine
CID 54804387
N-[2-(2-propan-2-ylphenoxy)propyl]butan-2-amine
CID 62572033
1-[[(1R)-1-(2-methoxyphenyl)ethyl]amino]butan-2-ol
CID 81387138
N-ethyl-1-[2-(2-methylpropoxy)phenyl]ethanamine
CID 43279591
1-[1-[2-(difluoromethoxy)phenyl]ethylamino]propan-2-ol
CID 43499370
(2R)-1-[1-(2-ethoxyphenyl)ethylamino]propan-2-ol
CID 103906642
2-(2-butan-2-ylphenoxy)-N-ethylpropan-1-amine
CID 54798619
N-[(1S)-1-(2-methoxyphenyl)ethyl]-2-methylpentan-1-amine
CID 81397104
1-[2-(4-methylpentan-2-yloxy)phenyl]-N-propylpropan-1-amine
CID 115995505
1-N-[1-[2-(difluoromethoxy)phenyl]ethyl]-2-N,2-N,3-trimethylbutane-1,2-diamine
CID 43106895
1-butan-2-yloxy-2-ethylbenzene
CID 64763289

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[2-[(2R)-butan-2-yl]oxyphenyl]ethyl]-2-methylpropan-1-amine?
The IUPAC name of N-[(1S)-1-[2-[(2R)-butan-2-yl]oxyphenyl]ethyl]-2-methylpropan-1-amine (CID 100556033) is N-[(1S)-1-[2-[(2R)-butan-2-yl]oxyphenyl]ethyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[(1S)-1-[2-[(2R)-butan-2-yl]oxyphenyl]ethyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[(1S)-1-[2-[(2R)-butan-2-yl]oxyphenyl]ethyl]-2-methylpropan-1-amine is CC[C@@H](C)Oc1ccccc1[C@H](C)NCC(C)C.
What is the InChIKey of N-[(1S)-1-[2-[(2R)-butan-2-yl]oxyphenyl]ethyl]-2-methylpropan-1-amine?
The InChIKey is KAQOLNJUJXJJMK-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H27NO/c1-6-13(4)18-16-10-8-7-9-15(16)14(5)17-11-12(2)3/h7-10,12-14,17H,6,11H2,1-5H3/t13-,14+/m1/s1.
What are the key properties of N-[(1S)-1-[2-[(2R)-butan-2-yl]oxyphenyl]ethyl]-2-methylpropan-1-amine?
N-[(1S)-1-[2-[(2R)-butan-2-yl]oxyphenyl]ethyl]-2-methylpropan-1-amine has a molecular weight of 249.40 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[2-[(2R)-butan-2-yl]oxyphenyl]ethyl]-2-methylpropan-1-amine is sourced from PubChem (CID 100556033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).