N-benzyl-N-[(4-methoxy-2,3-dimethylphenyl)methyl]butan-1-amine

C21H29NO — CID 2244814

IUPACN-benzyl-N-[(4-methoxy-2,3-dimethylphenyl)methyl]butan-1-amine
SMILESCCCCN(Cc1ccccc1)Cc1ccc(OC)c(C)c1C
InChIInChI=1S/C21H29NO/c1-5-6-14-22(15-19-10-8-7-9-11-19)16-20-12-13-21(23-4)18(3)17(20)2/h7-13H,5-6,14-16H2,1-4H3
InChIKeyKPHVTZSOWDALPT-UHFFFAOYSA-N
MW311.47 g/mol
LogP5.11
Rot. Bonds8

About N-benzyl-N-[(4-methoxy-2,3-dimethylphenyl)methyl]butan-1-amine

N-benzyl-N-[(4-methoxy-2,3-dimethylphenyl)methyl]butan-1-amine (PubChem CID 2244814) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is N-benzyl-N-[(4-methoxy-2,3-dimethylphenyl)methyl]butan-1-amine.

Molecular Properties

Compound NameN-benzyl-N-[(4-methoxy-2,3-dimethylphenyl)methyl]butan-1-amine
PubChem CID2244814
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC NameN-benzyl-N-[(4-methoxy-2,3-dimethylphenyl)methyl]butan-1-amine
SMILESCCCCN(Cc1ccccc1)Cc1ccc(OC)c(C)c1C
InChIInChI=1S/C21H29NO/c1-5-6-14-22(15-19-10-8-7-9-11-19)16-20-12-13-21(23-4)18(3)17(20)2/h7-13H,5-6,14-16H2,1-4H3
InChIKeyKPHVTZSOWDALPT-UHFFFAOYSA-N
XLogP5.11
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-N-[(2,5-dimethoxyphenyl)methyl]butan-1-amine
CID 2244864
N,N-bis[(2-methoxynaphthalen-1-yl)methyl]butan-1-amine
CID 53235294
N-benzyl-N-[(2,3,4-trimethoxyphenyl)methyl]ethanamine
CID 783447
N,N-dibenzyldodecan-1-amine
CID 11508874
N-benzyl-N-propylbutan-1-amine;ethane
CID 143530424
N-[(3,4-dimethoxyphenyl)methyl]-N-(2-phenylethyl)butan-1-amine
CID 141000405
N-benzyl-N-[(2-prop-2-enoxyphenyl)methyl]butan-1-amine
CID 2245013
N,N-dibenzylnonan-1-amine;hydrochloride
CID 173190892
N-[(2,4-dimethoxy-3-methylphenyl)methyl]-N-[(3-pentyl-2,5-diphenylimidazol-4-yl)methyl]butan-1-amine
CID 69327466
N-benzyl-N-[[6-(2,6-diethylphenyl)-2-methyl-3-pyridinyl]methyl]butan-1-amine
CID 66994094
N'-benzyl-N'-[(2,4-dimethoxyphenyl)methyl]ethane-1,2-diamine
CID 39423483
N-butyl-2-(4-methoxy-2,3-dimethylphenyl)-N-methylacetamide
CID 110769670

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(4-methoxy-2,3-dimethylphenyl)methyl]butan-1-amine?
The IUPAC name of N-benzyl-N-[(4-methoxy-2,3-dimethylphenyl)methyl]butan-1-amine (CID 2244814) is N-benzyl-N-[(4-methoxy-2,3-dimethylphenyl)methyl]butan-1-amine.
What is the SMILES notation for N-benzyl-N-[(4-methoxy-2,3-dimethylphenyl)methyl]butan-1-amine?
The canonical SMILES for N-benzyl-N-[(4-methoxy-2,3-dimethylphenyl)methyl]butan-1-amine is CCCCN(Cc1ccccc1)Cc1ccc(OC)c(C)c1C.
What is the InChIKey of N-benzyl-N-[(4-methoxy-2,3-dimethylphenyl)methyl]butan-1-amine?
The InChIKey is KPHVTZSOWDALPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO/c1-5-6-14-22(15-19-10-8-7-9-11-19)16-20-12-13-21(23-4)18(3)17(20)2/h7-13H,5-6,14-16H2,1-4H3.
What are the key properties of N-benzyl-N-[(4-methoxy-2,3-dimethylphenyl)methyl]butan-1-amine?
N-benzyl-N-[(4-methoxy-2,3-dimethylphenyl)methyl]butan-1-amine has a molecular weight of 311.47 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(4-methoxy-2,3-dimethylphenyl)methyl]butan-1-amine is sourced from PubChem (CID 2244814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).