N-[1,2-dideuterio-3-(4-methoxyphenyl)propyl]aniline

C16H19NO — CID 177404327

IUPACN-[1,2-dideuterio-3-(4-methoxyphenyl)propyl]aniline
SMILES[2H]C(Cc1ccc(OC)cc1)C([2H])Nc1ccccc1
InChIInChI=1S/C16H19NO/c1-18-16-11-9-14(10-12-16)6-5-13-17-15-7-3-2-4-8-15/h2-4,7-12,17H,5-6,13H2,1H3/i5D,13D
InChIKeyPJGCDRQQNFOPFY-MYUZSRSGSA-N
MW243.35 g/mol
LogP3.74
Rot. Bonds6

About N-[1,2-dideuterio-3-(4-methoxyphenyl)propyl]aniline

N-[1,2-dideuterio-3-(4-methoxyphenyl)propyl]aniline (PubChem CID 177404327) has the molecular formula C16H19NO and a molecular weight of 243.35 g/mol. Its IUPAC name is N-[1,2-dideuterio-3-(4-methoxyphenyl)propyl]aniline.

Molecular Properties

Compound NameN-[1,2-dideuterio-3-(4-methoxyphenyl)propyl]aniline
PubChem CID177404327
Molecular FormulaC16H19NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC NameN-[1,2-dideuterio-3-(4-methoxyphenyl)propyl]aniline
SMILES[2H]C(Cc1ccc(OC)cc1)C([2H])Nc1ccccc1
InChIInChI=1S/C16H19NO/c1-18-16-11-9-14(10-12-16)6-5-13-17-15-7-3-2-4-8-15/h2-4,7-12,17H,5-6,13H2,1H3/i5D,13D
InChIKeyPJGCDRQQNFOPFY-MYUZSRSGSA-N
XLogP3.74
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-methoxy-4-(4-phenylbutyl)benzene
CID 15647797
1-methoxy-4-(6-phenylhexyl)benzene
CID 54077830
2-anilino-4-(4-methoxyphenyl)-2-methylbutan-1-ol
CID 61047503
N-[2-(4-methoxyphenyl)ethyl]-3-propan-2-yloxyaniline
CID 54802782
N-[2-(4-methoxyphenyl)ethyl]-2-methyl-2-phenylpropan-1-amine
CID 65445010
4-(4-methoxyphenyl)-N-phenylbutanamide
CID 48980411
N-[2-(4-methoxyphenyl)ethyl]-4-propylaniline
CID 65429365
N-[(4-methoxyphenyl)methyl]-4-(2-phenoxyethoxy)aniline
CID 54799583
CID 11287975
CID 11287975
4-benzyl-N-(4-methoxyphenyl)aniline
CID 175329182
N-[2-(4-methoxyphenyl)ethyl]-3-methylaniline
CID 54763230
4-(aminomethyl)-N-[2-(4-methoxyphenyl)ethyl]aniline
CID 22693568

Frequently Asked Questions

What is the IUPAC name of N-[1,2-dideuterio-3-(4-methoxyphenyl)propyl]aniline?
The IUPAC name of N-[1,2-dideuterio-3-(4-methoxyphenyl)propyl]aniline (CID 177404327) is N-[1,2-dideuterio-3-(4-methoxyphenyl)propyl]aniline.
What is the SMILES notation for N-[1,2-dideuterio-3-(4-methoxyphenyl)propyl]aniline?
The canonical SMILES for N-[1,2-dideuterio-3-(4-methoxyphenyl)propyl]aniline is [2H]C(Cc1ccc(OC)cc1)C([2H])Nc1ccccc1.
What is the InChIKey of N-[1,2-dideuterio-3-(4-methoxyphenyl)propyl]aniline?
The InChIKey is PJGCDRQQNFOPFY-MYUZSRSGSA-N. The full InChI is InChI=1S/C16H19NO/c1-18-16-11-9-14(10-12-16)6-5-13-17-15-7-3-2-4-8-15/h2-4,7-12,17H,5-6,13H2,1H3/i5D,13D.
What are the key properties of N-[1,2-dideuterio-3-(4-methoxyphenyl)propyl]aniline?
N-[1,2-dideuterio-3-(4-methoxyphenyl)propyl]aniline has a molecular weight of 243.35 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,2-dideuterio-3-(4-methoxyphenyl)propyl]aniline is sourced from PubChem (CID 177404327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).