(2S)-N-[(1S)-1-(3-propoxyphenyl)ethyl]butan-2-amine

C15H25NO — CID 100557187

IUPAC(2S)-N-[(1S)-1-(3-propoxyphenyl)ethyl]butan-2-amine
SMILESCCCOc1cccc([C@H](C)N[C@@H](C)CC)c1
InChIInChI=1S/C15H25NO/c1-5-10-17-15-9-7-8-14(11-15)13(4)16-12(3)6-2/h7-9,11-13,16H,5-6,10H2,1-4H3/t12-,13-/m0/s1
InChIKeyAQMGNDMGELUXGZ-STQMWFEESA-N
MW235.37 g/mol
LogP3.92
Rot. Bonds7

About (2S)-N-[(1S)-1-(3-propoxyphenyl)ethyl]butan-2-amine

(2S)-N-[(1S)-1-(3-propoxyphenyl)ethyl]butan-2-amine (PubChem CID 100557187) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(3-propoxyphenyl)ethyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-N-[(1S)-1-(3-propoxyphenyl)ethyl]butan-2-amine
PubChem CID100557187
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name(2S)-N-[(1S)-1-(3-propoxyphenyl)ethyl]butan-2-amine
SMILESCCCOc1cccc([C@H](C)N[C@@H](C)CC)c1
InChIInChI=1S/C15H25NO/c1-5-10-17-15-9-7-8-14(11-15)13(4)16-12(3)6-2/h7-9,11-13,16H,5-6,10H2,1-4H3/t12-,13-/m0/s1
InChIKeyAQMGNDMGELUXGZ-STQMWFEESA-N
XLogP3.92
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(3-ethoxyphenyl)ethyl]butan-2-amine
CID 115705702
N-methyl-1-(3-propoxyphenyl)ethanamine
CID 43279892
N-methyl-1-(3-propoxyphenyl)propan-1-amine
CID 114979549
N-[1-(3-cyclopentyloxyphenyl)ethyl]butan-2-amine
CID 132649569
(1R)-1-(3-butoxyphenyl)-N-ethylethanamine
CID 93007499
1-methoxy-N-[1-(3-methoxyphenyl)ethyl]propan-2-amine
CID 43191851
[3-methyl-1-(3-propoxyphenyl)butyl]hydrazine
CID 105282817
N-[(1S)-1-(3-methoxyphenyl)ethyl]hexan-2-amine
CID 81376303
(1R)-1-[3-(2-propoxyethoxy)phenyl]ethanamine
CID 106450340
(1R)-1-(3-propoxyphenyl)ethane-1,2-diamine
CID 66516554
2-(3-propoxyphenyl)butanoic acid
CID 54432962
N-[phenyl-(3-propoxyphenyl)methyl]ethanamine
CID 62920706

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(3-propoxyphenyl)ethyl]butan-2-amine?
The IUPAC name of (2S)-N-[(1S)-1-(3-propoxyphenyl)ethyl]butan-2-amine (CID 100557187) is (2S)-N-[(1S)-1-(3-propoxyphenyl)ethyl]butan-2-amine.
What is the SMILES notation for (2S)-N-[(1S)-1-(3-propoxyphenyl)ethyl]butan-2-amine?
The canonical SMILES for (2S)-N-[(1S)-1-(3-propoxyphenyl)ethyl]butan-2-amine is CCCOc1cccc([C@H](C)N[C@@H](C)CC)c1.
What is the InChIKey of (2S)-N-[(1S)-1-(3-propoxyphenyl)ethyl]butan-2-amine?
The InChIKey is AQMGNDMGELUXGZ-STQMWFEESA-N. The full InChI is InChI=1S/C15H25NO/c1-5-10-17-15-9-7-8-14(11-15)13(4)16-12(3)6-2/h7-9,11-13,16H,5-6,10H2,1-4H3/t12-,13-/m0/s1.
What are the key properties of (2S)-N-[(1S)-1-(3-propoxyphenyl)ethyl]butan-2-amine?
(2S)-N-[(1S)-1-(3-propoxyphenyl)ethyl]butan-2-amine has a molecular weight of 235.37 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1S)-1-(3-propoxyphenyl)ethyl]butan-2-amine is sourced from PubChem (CID 100557187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).