N-benzyl-N-methyl-4-(2,3,5-trimethylphenoxy)butan-1-amine

C21H29NO — CID 2182140

IUPACN-benzyl-N-methyl-4-(2,3,5-trimethylphenoxy)butan-1-amine
SMILESCc1cc(C)c(C)c(OCCCCN(C)Cc2ccccc2)c1
InChIInChI=1S/C21H29NO/c1-17-14-18(2)19(3)21(15-17)23-13-9-8-12-22(4)16-20-10-6-5-7-11-20/h5-7,10-11,14-15H,8-9,12-13,16H2,1-4H3
InChIKeyFQNSEYNUFBPCCV-UHFFFAOYSA-N
MW311.47 g/mol
LogP4.90
Rot. Bonds8

About N-benzyl-N-methyl-4-(2,3,5-trimethylphenoxy)butan-1-amine

N-benzyl-N-methyl-4-(2,3,5-trimethylphenoxy)butan-1-amine (PubChem CID 2182140) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is N-benzyl-N-methyl-4-(2,3,5-trimethylphenoxy)butan-1-amine.

Molecular Properties

Compound NameN-benzyl-N-methyl-4-(2,3,5-trimethylphenoxy)butan-1-amine
PubChem CID2182140
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC NameN-benzyl-N-methyl-4-(2,3,5-trimethylphenoxy)butan-1-amine
SMILESCc1cc(C)c(C)c(OCCCCN(C)Cc2ccccc2)c1
InChIInChI=1S/C21H29NO/c1-17-14-18(2)19(3)21(15-17)23-13-9-8-12-22(4)16-20-10-6-5-7-11-20/h5-7,10-11,14-15H,8-9,12-13,16H2,1-4H3
InChIKeyFQNSEYNUFBPCCV-UHFFFAOYSA-N
XLogP4.90
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.47
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-4-(4-chloro-2,3-dimethylphenoxy)-N-methylbutan-1-amine;oxalic acid
CID 2935170
N-benzyl-4-(4-bromo-2,6-dimethylphenoxy)-N-methylbutan-1-amine;oxalic acid
CID 2934341
N-benzyl-3-(4-chloro-3,5-dimethylphenoxy)-N-methylpropan-1-amine
CID 2182131
N-benzyl-N-methyl-3-naphthalen-1-yloxypropan-1-amine
CID 2182565
N-benzyl-4-(2-methoxy-4-prop-1-enylphenoxy)-N-methylbutan-1-amine
CID 2934924
3-[3-[benzyl(methyl)amino]propoxy]chromen-2-one
CID 71508422
N-benzyl-3-bromo-N-methylpropan-1-amine
CID 61288943
2-[3-[benzyl(methyl)amino]propoxy]benzonitrile
CID 43288640
5-[benzyl(methyl)amino]pentanoic acid
CID 28972352
6-(2,3,5-trimethylphenoxy)hexane-1-thiol
CID 2304768
N-benzyl-3-(3-ethoxyphenoxy)-N-methylpropan-1-amine
CID 2182253
9-[benzyl(methyl)amino]nonane-1-thiol
CID 105344021

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-4-(2,3,5-trimethylphenoxy)butan-1-amine?
The IUPAC name of N-benzyl-N-methyl-4-(2,3,5-trimethylphenoxy)butan-1-amine (CID 2182140) is N-benzyl-N-methyl-4-(2,3,5-trimethylphenoxy)butan-1-amine.
What is the SMILES notation for N-benzyl-N-methyl-4-(2,3,5-trimethylphenoxy)butan-1-amine?
The canonical SMILES for N-benzyl-N-methyl-4-(2,3,5-trimethylphenoxy)butan-1-amine is Cc1cc(C)c(C)c(OCCCCN(C)Cc2ccccc2)c1.
What is the InChIKey of N-benzyl-N-methyl-4-(2,3,5-trimethylphenoxy)butan-1-amine?
The InChIKey is FQNSEYNUFBPCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO/c1-17-14-18(2)19(3)21(15-17)23-13-9-8-12-22(4)16-20-10-6-5-7-11-20/h5-7,10-11,14-15H,8-9,12-13,16H2,1-4H3.
What are the key properties of N-benzyl-N-methyl-4-(2,3,5-trimethylphenoxy)butan-1-amine?
N-benzyl-N-methyl-4-(2,3,5-trimethylphenoxy)butan-1-amine has a molecular weight of 311.47 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-4-(2,3,5-trimethylphenoxy)butan-1-amine is sourced from PubChem (CID 2182140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).