N,N-bis[(4-methylphenyl)methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine

C21H28N2 — CID 86331312

IUPACN,N-bis[(4-methylphenyl)methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine
SMILESCc1ccc(CN(Cc2ccc(C)cc2)C[C@@H]2CCCN2)cc1
InChIInChI=1S/C21H28N2/c1-17-5-9-19(10-6-17)14-23(16-21-4-3-13-22-21)15-20-11-7-18(2)8-12-20/h5-12,21-22H,3-4,13-16H2,1-2H3/t21-/m0/s1
InChIKeyMXEFANNNRNAKGE-NRFANRHFSA-N
MW308.47 g/mol
LogP4.06
Rot. Bonds6

About N,N-bis[(4-methylphenyl)methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine

N,N-bis[(4-methylphenyl)methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine (PubChem CID 86331312) has the molecular formula C21H28N2 and a molecular weight of 308.47 g/mol. Its IUPAC name is N,N-bis[(4-methylphenyl)methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine.

Molecular Properties

Compound NameN,N-bis[(4-methylphenyl)methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine
PubChem CID86331312
Molecular FormulaC21H28N2
Molecular Weight308.47 g/mol
Exact Mass308.23
IUPAC NameN,N-bis[(4-methylphenyl)methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine
SMILESCc1ccc(CN(Cc2ccc(C)cc2)C[C@@H]2CCCN2)cc1
InChIInChI=1S/C21H28N2/c1-17-5-9-19(10-6-17)14-23(16-21-4-3-13-22-21)15-20-11-7-18(2)8-12-20/h5-12,21-22H,3-4,13-16H2,1-2H3/t21-/m0/s1
InChIKeyMXEFANNNRNAKGE-NRFANRHFSA-N
XLogP4.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.47
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3,5-dimethylphenyl)methyl]-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106603533
2-[(4-methylphenyl)methyl]pyrrolidine
CID 3510571
N-(pyridin-4-ylmethyl)-N-[[(2R)-pyrrolidin-2-yl]methyl]ethanamine
CID 102819441
N-[(4-ethoxyphenyl)methyl]-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106603504
N-[(4-iodophenyl)methyl]-2-methyl-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106617091
N-[(4-chlorophenyl)methyl]-2-methyl-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106605569
N-benzyl-2-methyl-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106605191
4-[[butyl(pyrrolidin-2-ylmethyl)amino]methyl]phenol
CID 106604712
N-[[4-(2-methylpropyl)phenyl]methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106603955
N-[(4-fluorophenyl)methyl]-N-methyl-1-pyrrolidin-2-ylmethanamine
CID 61412988
N-[(2,5-dimethylphenyl)methyl]-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106603290
N-[(4-chlorophenyl)methyl]-2-methoxy-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 106606243

Frequently Asked Questions

What is the IUPAC name of N,N-bis[(4-methylphenyl)methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine?
The IUPAC name of N,N-bis[(4-methylphenyl)methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine (CID 86331312) is N,N-bis[(4-methylphenyl)methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine.
What is the SMILES notation for N,N-bis[(4-methylphenyl)methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine?
The canonical SMILES for N,N-bis[(4-methylphenyl)methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine is Cc1ccc(CN(Cc2ccc(C)cc2)C[C@@H]2CCCN2)cc1.
What is the InChIKey of N,N-bis[(4-methylphenyl)methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine?
The InChIKey is MXEFANNNRNAKGE-NRFANRHFSA-N. The full InChI is InChI=1S/C21H28N2/c1-17-5-9-19(10-6-17)14-23(16-21-4-3-13-22-21)15-20-11-7-18(2)8-12-20/h5-12,21-22H,3-4,13-16H2,1-2H3/t21-/m0/s1.
What are the key properties of N,N-bis[(4-methylphenyl)methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine?
N,N-bis[(4-methylphenyl)methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine has a molecular weight of 308.47 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[(4-methylphenyl)methyl]-1-[(2S)-pyrrolidin-2-yl]methanamine is sourced from PubChem (CID 86331312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).