2-methyl-4-[(1S)-1-phenylethoxy]aniline

C15H17NO — CID 51684094

IUPAC2-methyl-4-[(1S)-1-phenylethoxy]aniline
SMILESCc1cc(O[C@@H](C)c2ccccc2)ccc1N
InChIInChI=1S/C15H17NO/c1-11-10-14(8-9-15(11)16)17-12(2)13-6-4-3-5-7-13/h3-10,12H,16H2,1-2H3/t12-/m0/s1
InChIKeyLKDUICDNPUEDKC-LBPRGKRZSA-N
MW227.31 g/mol
LogP3.72
Rot. Bonds3

About 2-methyl-4-[(1S)-1-phenylethoxy]aniline

2-methyl-4-[(1S)-1-phenylethoxy]aniline (PubChem CID 51684094) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is 2-methyl-4-[(1S)-1-phenylethoxy]aniline.

Molecular Properties

Compound Name2-methyl-4-[(1S)-1-phenylethoxy]aniline
PubChem CID51684094
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name2-methyl-4-[(1S)-1-phenylethoxy]aniline
SMILESCc1cc(O[C@@H](C)c2ccccc2)ccc1N
InChIInChI=1S/C15H17NO/c1-11-10-14(8-9-15(11)16)17-12(2)13-6-4-3-5-7-13/h3-10,12H,16H2,1-2H3/t12-/m0/s1
InChIKeyLKDUICDNPUEDKC-LBPRGKRZSA-N
XLogP3.72
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-(1-phenylethoxy)aniline
CID 58022217
1-methyl-3-(1-phenylethoxy)benzene
CID 64765647
(2S)-2-(carbamoylamino)-N-[2-methyl-4-[(1R)-1-phenylethoxy]phenyl]propanamide
CID 95296217
3-methyl-2-(1-phenylethoxy)aniline
CID 115550879
5-methoxy-2-(1-phenylethoxy)aniline
CID 62058742
2-amino-3-methoxy-N-[2-methyl-4-(1-phenylethoxy)phenyl]propanamide
CID 120988950
2-methyl-4-pentan-2-yloxyaniline
CID 102980398
2-chloro-5-methyl-4-(1-phenylethoxy)aniline
CID 115555256
2-methyl-3-(methylamino)-N-[2-methyl-4-(1-phenylethoxy)phenyl]propanamide;hydrochloride
CID 119773715
4-(1-phenoxyethyl)aniline
CID 61262602
4-[(1S)-1-phenylethoxy]benzoic acid
CID 28604848
1-(4-bromo-3-methylphenoxy)-1-phenylpropan-2-amine
CID 83133006

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(1S)-1-phenylethoxy]aniline?
The IUPAC name of 2-methyl-4-[(1S)-1-phenylethoxy]aniline (CID 51684094) is 2-methyl-4-[(1S)-1-phenylethoxy]aniline.
What is the SMILES notation for 2-methyl-4-[(1S)-1-phenylethoxy]aniline?
The canonical SMILES for 2-methyl-4-[(1S)-1-phenylethoxy]aniline is Cc1cc(O[C@@H](C)c2ccccc2)ccc1N.
What is the InChIKey of 2-methyl-4-[(1S)-1-phenylethoxy]aniline?
The InChIKey is LKDUICDNPUEDKC-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17NO/c1-11-10-14(8-9-15(11)16)17-12(2)13-6-4-3-5-7-13/h3-10,12H,16H2,1-2H3/t12-/m0/s1.
What are the key properties of 2-methyl-4-[(1S)-1-phenylethoxy]aniline?
2-methyl-4-[(1S)-1-phenylethoxy]aniline has a molecular weight of 227.31 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(1S)-1-phenylethoxy]aniline is sourced from PubChem (CID 51684094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).