N-ethyl-3-[2-methyl-5-(pyrrolidin-2-ylmethyl)phenyl]propan-1-amine

C17H28N2 — CID 167228149

IUPACN-ethyl-3-[2-methyl-5-(pyrrolidin-2-ylmethyl)phenyl]propan-1-amine
SMILESCCNCCCc1cc(CC2CCCN2)ccc1C
InChIInChI=1S/C17H28N2/c1-3-18-10-4-6-16-12-15(9-8-14(16)2)13-17-7-5-11-19-17/h8-9,12,17-19H,3-7,10-11,13H2,1-2H3
InChIKeyYXHHKKXEBHCAAO-UHFFFAOYSA-N
MW260.42 g/mol
LogP2.83
Rot. Bonds7

About N-ethyl-3-[2-methyl-5-(pyrrolidin-2-ylmethyl)phenyl]propan-1-amine

N-ethyl-3-[2-methyl-5-(pyrrolidin-2-ylmethyl)phenyl]propan-1-amine (PubChem CID 167228149) has the molecular formula C17H28N2 and a molecular weight of 260.42 g/mol. Its IUPAC name is N-ethyl-3-[2-methyl-5-(pyrrolidin-2-ylmethyl)phenyl]propan-1-amine.

Molecular Properties

Compound NameN-ethyl-3-[2-methyl-5-(pyrrolidin-2-ylmethyl)phenyl]propan-1-amine
PubChem CID167228149
Molecular FormulaC17H28N2
Molecular Weight260.42 g/mol
Exact Mass260.23
IUPAC NameN-ethyl-3-[2-methyl-5-(pyrrolidin-2-ylmethyl)phenyl]propan-1-amine
SMILESCCNCCCc1cc(CC2CCCN2)ccc1C
InChIInChI=1S/C17H28N2/c1-3-18-10-4-6-16-12-15(9-8-14(16)2)13-17-7-5-11-19-17/h8-9,12,17-19H,3-7,10-11,13H2,1-2H3
InChIKeyYXHHKKXEBHCAAO-UHFFFAOYSA-N
XLogP2.83
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 52.83
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

(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidine
CID 58580794
2-[(3,4,5-trimethylphenyl)methyl]pyrrolidine
CID 117292011
2-[(4-methyl-3-prop-1-en-2-ylphenyl)methyl]pyrrolidine
CID 66744006
2-[(4-methylphenyl)methyl]pyrrolidine
CID 3510571
(2R)-2-[(4-methylphenyl)methyl]piperidine
CID 7048103
2-(2,5-dimethylphenyl)-N-(piperidin-2-ylmethyl)ethanamine
CID 115209373
(2R)-2-[(2-methylphenyl)methyl]pyrrolidine
CID 7047857
N-ethyl-2-(3-ethyl-4-methylphenyl)ethanamine
CID 139471599
2-[(3-methyl-4-methylsulfonylphenyl)methyl]piperidine
CID 117422361
N-[2-(4-ethylphenyl)ethyl]-2-pyrrolidin-2-ylethanamine
CID 115210402
N-[(4-propylphenyl)methyl]-1-pyrrolidin-2-ylmethanamine
CID 115208236
2-[(3,4-diethoxyphenyl)methyl]piperidine
CID 62791915

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[2-methyl-5-(pyrrolidin-2-ylmethyl)phenyl]propan-1-amine?
The IUPAC name of N-ethyl-3-[2-methyl-5-(pyrrolidin-2-ylmethyl)phenyl]propan-1-amine (CID 167228149) is N-ethyl-3-[2-methyl-5-(pyrrolidin-2-ylmethyl)phenyl]propan-1-amine.
What is the SMILES notation for N-ethyl-3-[2-methyl-5-(pyrrolidin-2-ylmethyl)phenyl]propan-1-amine?
The canonical SMILES for N-ethyl-3-[2-methyl-5-(pyrrolidin-2-ylmethyl)phenyl]propan-1-amine is CCNCCCc1cc(CC2CCCN2)ccc1C.
What is the InChIKey of N-ethyl-3-[2-methyl-5-(pyrrolidin-2-ylmethyl)phenyl]propan-1-amine?
The InChIKey is YXHHKKXEBHCAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2/c1-3-18-10-4-6-16-12-15(9-8-14(16)2)13-17-7-5-11-19-17/h8-9,12,17-19H,3-7,10-11,13H2,1-2H3.
What are the key properties of N-ethyl-3-[2-methyl-5-(pyrrolidin-2-ylmethyl)phenyl]propan-1-amine?
N-ethyl-3-[2-methyl-5-(pyrrolidin-2-ylmethyl)phenyl]propan-1-amine has a molecular weight of 260.42 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[2-methyl-5-(pyrrolidin-2-ylmethyl)phenyl]propan-1-amine is sourced from PubChem (CID 167228149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).