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

C12H21N5 — CID 24850786

IUPACN'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine
SMILESNCCN[C@@H]1CNC[C@@H]1Cc1cccc(N)n1
InChIInChI=1S/C12H21N5/c13-4-5-16-11-8-15-7-9(11)6-10-2-1-3-12(14)17-10/h1-3,9,11,15-16H,4-8,13H2,(H2,14,17)/t9-,11+/m0/s1
InChIKeyBETYXZSFUFTOLC-GXSJLCMTSA-N
MW235.33 g/mol
LogP-0.66
Rot. Bonds5

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

N'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine (PubChem CID 24850786) has the molecular formula C12H21N5 and a molecular weight of 235.33 g/mol. Its IUPAC name is N'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine
PubChem CID24850786
Molecular FormulaC12H21N5
Molecular Weight235.33 g/mol
Exact Mass235.18
IUPAC NameN'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine
SMILESNCCN[C@@H]1CNC[C@@H]1Cc1cccc(N)n1
InChIInChI=1S/C12H21N5/c13-4-5-16-11-8-15-7-9(11)6-10-2-1-3-12(14)17-10/h1-3,9,11,15-16H,4-8,13H2,(H2,14,17)/t9-,11+/m0/s1
InChIKeyBETYXZSFUFTOLC-GXSJLCMTSA-N
XLogP-0.66
TPSA88.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 5-0.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine?
The IUPAC name of N'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine (CID 24850786) is N'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine.
What is the SMILES notation for N'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine?
The canonical SMILES for N'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine is NCCN[C@@H]1CNC[C@@H]1Cc1cccc(N)n1.
What is the InChIKey of N'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine?
The InChIKey is BETYXZSFUFTOLC-GXSJLCMTSA-N. The full InChI is InChI=1S/C12H21N5/c13-4-5-16-11-8-15-7-9(11)6-10-2-1-3-12(14)17-10/h1-3,9,11,15-16H,4-8,13H2,(H2,14,17)/t9-,11+/m0/s1.
What are the key properties of N'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine?
N'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine has a molecular weight of 235.33 g/mol, XLogP of -0.66, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine is sourced from PubChem (CID 24850786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).