N-[2-(2,4-dimethylphenyl)ethyl]-2-pyrrolidin-3-ylethanamine

C16H26N2 — CID 115210856

IUPACN-[2-(2,4-dimethylphenyl)ethyl]-2-pyrrolidin-3-ylethanamine
SMILESCc1ccc(CCNCCC2CCNC2)c(C)c1
InChIInChI=1S/C16H26N2/c1-13-3-4-16(14(2)11-13)7-10-17-8-5-15-6-9-18-12-15/h3-4,11,15,17-18H,5-10,12H2,1-2H3
InChIKeyAOWWBUAXPZXKFE-UHFFFAOYSA-N
MW246.40 g/mol
LogP2.44
Rot. Bonds6

About N-[2-(2,4-dimethylphenyl)ethyl]-2-pyrrolidin-3-ylethanamine

N-[2-(2,4-dimethylphenyl)ethyl]-2-pyrrolidin-3-ylethanamine (PubChem CID 115210856) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is N-[2-(2,4-dimethylphenyl)ethyl]-2-pyrrolidin-3-ylethanamine.

Molecular Properties

Compound NameN-[2-(2,4-dimethylphenyl)ethyl]-2-pyrrolidin-3-ylethanamine
PubChem CID115210856
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC NameN-[2-(2,4-dimethylphenyl)ethyl]-2-pyrrolidin-3-ylethanamine
SMILESCc1ccc(CCNCCC2CCNC2)c(C)c1
InChIInChI=1S/C16H26N2/c1-13-3-4-16(14(2)11-13)7-10-17-8-5-15-6-9-18-12-15/h3-4,11,15,17-18H,5-10,12H2,1-2H3
InChIKeyAOWWBUAXPZXKFE-UHFFFAOYSA-N
XLogP2.44
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(2,4-dimethylphenyl)-N-(2-pyrrolidin-3-ylethyl)propanamide;hydrochloride
CID 119534079
3-[2-(4-tert-butyl-2-methylphenyl)ethyl]pyrrolidine
CID 116925484
N-[2-(5-bromo-2-methoxyphenyl)ethyl]-2-pyrrolidin-3-ylethanamine
CID 115210863
2,4-dimethyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977169
2,5-dimethyl-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide
CID 63623443
N-[(2,4-dimethylphenyl)methyl]-N-methyl-2-piperidin-3-ylethanamine
CID 115211401
2-(2,4-dimethylphenyl)-N-ethylethanamine
CID 62801673
5-methyl-2-(2-pyrrolidin-3-ylethylamino)benzonitrile
CID 107931573
3-[(2,4-dimethylphenyl)methyl]azetidine
CID 16780033
3-[(2-bromo-4-methylphenyl)methyl]pyrrolidine
CID 84804659
N-(piperidin-4-ylmethyl)-2-(2,4,5-trimethylphenyl)ethanamine
CID 115210008
N-[(4-propylphenyl)methyl]-2-pyrrolidin-3-ylethanamine
CID 115210731

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dimethylphenyl)ethyl]-2-pyrrolidin-3-ylethanamine?
The IUPAC name of N-[2-(2,4-dimethylphenyl)ethyl]-2-pyrrolidin-3-ylethanamine (CID 115210856) is N-[2-(2,4-dimethylphenyl)ethyl]-2-pyrrolidin-3-ylethanamine.
What is the SMILES notation for N-[2-(2,4-dimethylphenyl)ethyl]-2-pyrrolidin-3-ylethanamine?
The canonical SMILES for N-[2-(2,4-dimethylphenyl)ethyl]-2-pyrrolidin-3-ylethanamine is Cc1ccc(CCNCCC2CCNC2)c(C)c1.
What is the InChIKey of N-[2-(2,4-dimethylphenyl)ethyl]-2-pyrrolidin-3-ylethanamine?
The InChIKey is AOWWBUAXPZXKFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-13-3-4-16(14(2)11-13)7-10-17-8-5-15-6-9-18-12-15/h3-4,11,15,17-18H,5-10,12H2,1-2H3.
What are the key properties of N-[2-(2,4-dimethylphenyl)ethyl]-2-pyrrolidin-3-ylethanamine?
N-[2-(2,4-dimethylphenyl)ethyl]-2-pyrrolidin-3-ylethanamine has a molecular weight of 246.40 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dimethylphenyl)ethyl]-2-pyrrolidin-3-ylethanamine is sourced from PubChem (CID 115210856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).