(2S)-2-(3-butoxyphenyl)aziridine

C12H17NO — CID 55262562

IUPAC(2S)-2-(3-butoxyphenyl)aziridine
SMILESCCCCOc1cccc([C@H]2CN2)c1
InChIInChI=1S/C12H17NO/c1-2-3-7-14-11-6-4-5-10(8-11)12-9-13-12/h4-6,8,12-13H,2-3,7,9H2,1H3/t12-/m1/s1
InChIKeyYHFFAZGLNDQDSY-GFCCVEGCSA-N
MW191.27 g/mol
LogP2.51
Rot. Bonds5

About (2S)-2-(3-butoxyphenyl)aziridine

(2S)-2-(3-butoxyphenyl)aziridine (PubChem CID 55262562) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (2S)-2-(3-butoxyphenyl)aziridine.

Molecular Properties

Compound Name(2S)-2-(3-butoxyphenyl)aziridine
PubChem CID55262562
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(2S)-2-(3-butoxyphenyl)aziridine
SMILESCCCCOc1cccc([C@H]2CN2)c1
InChIInChI=1S/C12H17NO/c1-2-3-7-14-11-6-4-5-10(8-11)12-9-13-12/h4-6,8,12-13H,2-3,7,9H2,1H3/t12-/m1/s1
InChIKeyYHFFAZGLNDQDSY-GFCCVEGCSA-N
XLogP2.51
TPSA31.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3-butoxyphenyl)azetidine
CID 174622804
N,N-dimethyl-2-[3-[(2R,5S)-5-methylpiperidin-2-yl]phenoxy]ethanamine
CID 164750088
trans-(1S,2R)-2-(3-butoxyphenyl)cyclohexan-1-ol
CID 57202652
1-(3-butoxyphenyl)-1,2,3,4-tetrahydroisoquinolin-6-ol
CID 3640554
1-(3-butoxyphenyl)-6-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4235744
1-(3-butoxyphenyl)-6,7-diethoxy-1,2,3,4-tetrahydroisoquinoline
CID 4008322
1-(3-butoxyphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 3522314
1,3-dihexadecoxybenzene
CID 12686834
(2S)-2-[3-(difluoromethoxy)phenyl]aziridine
CID 55264090
1-methyl-3-pentadecoxybenzene
CID 154641822
1-hexadecoxy-3-methylbenzene
CID 154641790
(2R,5S)-2-(3-methoxyphenyl)-5-methylpiperidine
CID 169114751

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-butoxyphenyl)aziridine?
The IUPAC name of (2S)-2-(3-butoxyphenyl)aziridine (CID 55262562) is (2S)-2-(3-butoxyphenyl)aziridine.
What is the SMILES notation for (2S)-2-(3-butoxyphenyl)aziridine?
The canonical SMILES for (2S)-2-(3-butoxyphenyl)aziridine is CCCCOc1cccc([C@H]2CN2)c1.
What is the InChIKey of (2S)-2-(3-butoxyphenyl)aziridine?
The InChIKey is YHFFAZGLNDQDSY-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H17NO/c1-2-3-7-14-11-6-4-5-10(8-11)12-9-13-12/h4-6,8,12-13H,2-3,7,9H2,1H3/t12-/m1/s1.
What are the key properties of (2S)-2-(3-butoxyphenyl)aziridine?
(2S)-2-(3-butoxyphenyl)aziridine has a molecular weight of 191.27 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-butoxyphenyl)aziridine is sourced from PubChem (CID 55262562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).