[(2S)-butan-2-yl]-[3-(3-ethylphenoxy)propyl]azanium

C15H26NO+ — CID 2184599

IUPAC[(2S)-butan-2-yl]-[3-(3-ethylphenoxy)propyl]azanium
SMILESCCc1cccc(OCCC[NH2+][C@@H](C)CC)c1
InChIInChI=1S/C15H25NO/c1-4-13(3)16-10-7-11-17-15-9-6-8-14(5-2)12-15/h6,8-9,12-13,16H,4-5,7,10-11H2,1-3H3/p+1/t13-/m0/s1
InChIKeyIMVMASUMAJULST-ZDUSSCGKSA-O
MW236.38 g/mol
LogP2.38
Rot. Bonds8

About [(2S)-butan-2-yl]-[3-(3-ethylphenoxy)propyl]azanium

[(2S)-butan-2-yl]-[3-(3-ethylphenoxy)propyl]azanium (PubChem CID 2184599) has the molecular formula C15H26NO+ and a molecular weight of 236.38 g/mol. Its IUPAC name is [(2S)-butan-2-yl]-[3-(3-ethylphenoxy)propyl]azanium.

Molecular Properties

Compound Name[(2S)-butan-2-yl]-[3-(3-ethylphenoxy)propyl]azanium
PubChem CID2184599
Molecular FormulaC15H26NO+
Molecular Weight236.38 g/mol
Exact Mass236.20
IUPAC Name[(2S)-butan-2-yl]-[3-(3-ethylphenoxy)propyl]azanium
SMILESCCc1cccc(OCCC[NH2+][C@@H](C)CC)c1
InChIInChI=1S/C15H25NO/c1-4-13(3)16-10-7-11-17-15-9-6-8-14(5-2)12-15/h6,8-9,12-13,16H,4-5,7,10-11H2,1-3H3/p+1/t13-/m0/s1
InChIKeyIMVMASUMAJULST-ZDUSSCGKSA-O
XLogP2.38
TPSA25.84 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [(2S)-butan-2-yl]-[3-(3-ethylphenoxy)propyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-3-(3-methylbutoxy)benzene
CID 64763822
1-ethyl-3-(3-phenoxypropoxy)benzene
CID 64765118
butyl-[2-(3-ethylphenoxy)ethyl]azanium
CID 2296697
1-(4-bromobutoxy)-3-ethylbenzene
CID 43165198
1-(3-ethoxypropoxy)-3-ethylbenzene
CID 65178127
1-(2-ethoxyethoxy)-3-ethylbenzene
CID 60642871
ethane;1-ethyl-3-(2-methoxyethoxy)benzene
CID 143725382
[4-[3-(3-ethylphenoxy)propoxy]phenyl]methanamine
CID 43254285
bis(1-butyl-3-ethylbenzene);1-butyl-3-propoxybenzene;bis(1-butyl-3-propylbenzene);1,3-dibutylbenzene;1,3-dipropylbenzene;bis(1-ethyl-3-propoxybenzene);bis(1-propoxy-3-propylbenzene)
CID 161427356
N'-[4-(3-ethylphenoxy)butyl]ethane-1,2-diamine
CID 2299706
4-(3-ethylphenoxy)butanamide
CID 82040637
[4-[2-(3-ethylphenoxy)ethoxy]phenyl]methanamine
CID 43254277

Frequently Asked Questions

What is the IUPAC name of [(2S)-butan-2-yl]-[3-(3-ethylphenoxy)propyl]azanium?
The IUPAC name of [(2S)-butan-2-yl]-[3-(3-ethylphenoxy)propyl]azanium (CID 2184599) is [(2S)-butan-2-yl]-[3-(3-ethylphenoxy)propyl]azanium.
What is the SMILES notation for [(2S)-butan-2-yl]-[3-(3-ethylphenoxy)propyl]azanium?
The canonical SMILES for [(2S)-butan-2-yl]-[3-(3-ethylphenoxy)propyl]azanium is CCc1cccc(OCCC[NH2+][C@@H](C)CC)c1.
What is the InChIKey of [(2S)-butan-2-yl]-[3-(3-ethylphenoxy)propyl]azanium?
The InChIKey is IMVMASUMAJULST-ZDUSSCGKSA-O. The full InChI is InChI=1S/C15H25NO/c1-4-13(3)16-10-7-11-17-15-9-6-8-14(5-2)12-15/h6,8-9,12-13,16H,4-5,7,10-11H2,1-3H3/p+1/t13-/m0/s1.
What are the key properties of [(2S)-butan-2-yl]-[3-(3-ethylphenoxy)propyl]azanium?
[(2S)-butan-2-yl]-[3-(3-ethylphenoxy)propyl]azanium has a molecular weight of 236.38 g/mol, XLogP of 2.38, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-butan-2-yl]-[3-(3-ethylphenoxy)propyl]azanium is sourced from PubChem (CID 2184599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).