N'-[4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-benzyl-N'-methylethane-1,2-diamine

C21H31N5 — CID 59721721

IUPACN'-[4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-benzyl-N'-methylethane-1,2-diamine
SMILESCc1cc(N)nc(CC2CNCC2N(C)CCNCc2ccccc2)c1
InChIInChI=1S/C21H31N5/c1-16-10-19(25-21(22)11-16)12-18-14-24-15-20(18)26(2)9-8-23-13-17-6-4-3-5-7-17/h3-7,10-11,18,20,23-24H,8-9,12-15H2,1-2H3,(H2,22,25)
InChIKeyYVWZGXMSDMNIJX-UHFFFAOYSA-N
MW353.51 g/mol
LogP1.82
Rot. Bonds8

About N'-[4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-benzyl-N'-methylethane-1,2-diamine

N'-[4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-benzyl-N'-methylethane-1,2-diamine (PubChem CID 59721721) has the molecular formula C21H31N5 and a molecular weight of 353.51 g/mol. Its IUPAC name is N'-[4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-benzyl-N'-methylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-benzyl-N'-methylethane-1,2-diamine
PubChem CID59721721
Molecular FormulaC21H31N5
Molecular Weight353.51 g/mol
Exact Mass353.26
IUPAC NameN'-[4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-benzyl-N'-methylethane-1,2-diamine
SMILESCc1cc(N)nc(CC2CNCC2N(C)CCNCc2ccccc2)c1
InChIInChI=1S/C21H31N5/c1-16-10-19(25-21(22)11-16)12-18-14-24-15-20(18)26(2)9-8-23-13-17-6-4-3-5-7-17/h3-7,10-11,18,20,23-24H,8-9,12-15H2,1-2H3,(H2,22,25)
InChIKeyYVWZGXMSDMNIJX-UHFFFAOYSA-N
XLogP1.82
TPSA66.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-benzylethane-1,2-diamine;ethane;tetrahydrochloride
CID 157255731
N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[(4-fluorophenyl)methyl]ethane-1,2-diamine;tetrahydrochloride
CID 24990308
N'-[(3S,4S)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-[[3-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine;hydrochloride
CID 44570846
6-[[4-[(3-phenylpropylamino)methyl]pyrrolidin-3-yl]methyl]pyridin-2-amine
CID 163610803
(3S,4R)-4-benzyl-N,N-dimethylpyrrolidin-3-amine
CID 129386795
2-[(3R,4R)-4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]oxy-N-[2-(3-fluorophenyl)ethyl]acetamide
CID 67337694
6-[[(3R,4R)-4-[2-[[2-(3-chlorophenyl)cyclopropyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;trihydrochloride
CID 71524641
6-[[(3R,4R)-4-[2-[[2-(2,3-difluorophenyl)-2,2-difluoroethyl]amino]ethoxy]pyrrolidin-3-yl]methyl]-4-methylpyridin-2-amine;trihydrochloride
CID 54579459
1-[(3S,4S)-4-benzylpyrrolidin-3-yl]-N-methylmethanamine
CID 68835618
N,N-dibenzyl-4-ethylpyrrolidin-3-amine
CID 130163577
6-(aminomethyl)-4-methylpyridin-2-amine
CID 45079728
N-benzyl-N'-methyl-N'-(2-pyrrolidin-1-ylethyl)ethane-1,2-diamine
CID 63209215

Frequently Asked Questions

What is the IUPAC name of N'-[4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-benzyl-N'-methylethane-1,2-diamine?
The IUPAC name of N'-[4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-benzyl-N'-methylethane-1,2-diamine (CID 59721721) is N'-[4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-benzyl-N'-methylethane-1,2-diamine.
What is the SMILES notation for N'-[4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-benzyl-N'-methylethane-1,2-diamine?
The canonical SMILES for N'-[4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-benzyl-N'-methylethane-1,2-diamine is Cc1cc(N)nc(CC2CNCC2N(C)CCNCc2ccccc2)c1.
What is the InChIKey of N'-[4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-benzyl-N'-methylethane-1,2-diamine?
The InChIKey is YVWZGXMSDMNIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5/c1-16-10-19(25-21(22)11-16)12-18-14-24-15-20(18)26(2)9-8-23-13-17-6-4-3-5-7-17/h3-7,10-11,18,20,23-24H,8-9,12-15H2,1-2H3,(H2,22,25).
What are the key properties of N'-[4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-benzyl-N'-methylethane-1,2-diamine?
N'-[4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-benzyl-N'-methylethane-1,2-diamine has a molecular weight of 353.51 g/mol, XLogP of 1.82, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[(6-amino-4-methyl-2-pyridinyl)methyl]pyrrolidin-3-yl]-N-benzyl-N'-methylethane-1,2-diamine is sourced from PubChem (CID 59721721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).