N-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-methoxyaniline

C18H23NO — CID 11219419

IUPACN-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-methoxyaniline
SMILESCOc1ccc(N[C@H](c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C18H23NO/c1-18(2,3)17(14-8-6-5-7-9-14)19-15-10-12-16(20-4)13-11-15/h5-13,17,19H,1-4H3/t17-/m1/s1
InChIKeyCNGYWCWFUPZXNN-QGZVFWFLSA-N
MW269.39 g/mol
LogP4.89
Rot. Bonds4

About N-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-methoxyaniline

N-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-methoxyaniline (PubChem CID 11219419) has the molecular formula C18H23NO and a molecular weight of 269.39 g/mol. Its IUPAC name is N-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-methoxyaniline.

Molecular Properties

Compound NameN-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-methoxyaniline
PubChem CID11219419
Molecular FormulaC18H23NO
Molecular Weight269.39 g/mol
Exact Mass269.18
IUPAC NameN-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-methoxyaniline
SMILESCOc1ccc(N[C@H](c2ccccc2)C(C)(C)C)cc1
InChIInChI=1S/C18H23NO/c1-18(2,3)17(14-8-6-5-7-9-14)19-15-10-12-16(20-4)13-11-15/h5-13,17,19H,1-4H3/t17-/m1/s1
InChIKeyCNGYWCWFUPZXNN-QGZVFWFLSA-N
XLogP4.89
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-2,2-dimethyl-1-phenylpropyl]aniline
CID 66545590
N-(2,2-dimethyl-1-phenylpropyl)aniline
CID 11402191
ethyl 2-fluoro-3-(4-methoxyanilino)-2-methyl-3-phenylpropanoate
CID 139665562
(1R)-2-(4-methoxyanilino)-1-phenylpropan-1-ol
CID 102174473
(1R,2R)-2-(4-methoxyanilino)-1,2-diphenylethanol
CID 102584488
4-methoxy-N-[2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl]aniline
CID 53426653
N-(difluoromethyl)-4-methoxyaniline
CID 118609343
4-methoxy-N-[phenyl(pyridin-4-yl)methyl]aniline;dihydrochloride
CID 44657868
(1S,2R)-1-N-(4-methoxyphenyl)-1-phenylbutane-1,2-diamine
CID 101421459
3-methoxy-N-(2,2,2-trifluoro-1-phenylethyl)aniline
CID 15310332
N-[(E,1R)-1,3-diphenylprop-2-enyl]-4-methoxyaniline
CID 102394661
(1R,2S,3S)-3-(4-methoxyanilino)-2-methyl-1,3-diphenylpropan-1-ol
CID 101373003

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-methoxyaniline?
The IUPAC name of N-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-methoxyaniline (CID 11219419) is N-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-methoxyaniline.
What is the SMILES notation for N-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-methoxyaniline?
The canonical SMILES for N-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-methoxyaniline is COc1ccc(N[C@H](c2ccccc2)C(C)(C)C)cc1.
What is the InChIKey of N-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-methoxyaniline?
The InChIKey is CNGYWCWFUPZXNN-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H23NO/c1-18(2,3)17(14-8-6-5-7-9-14)19-15-10-12-16(20-4)13-11-15/h5-13,17,19H,1-4H3/t17-/m1/s1.
What are the key properties of N-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-methoxyaniline?
N-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-methoxyaniline has a molecular weight of 269.39 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2,2-dimethyl-1-phenylpropyl]-4-methoxyaniline is sourced from PubChem (CID 11219419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).