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

C12H22ClN5 — CID 44570842

IUPACN'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine;hydrochloride
SMILESCl.NCCN[C@@H]1CNC[C@@H]1Cc1cccc(N)n1
InChIInChI=1S/C12H21N5.ClH/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);1H/t9-,11+;/m0./s1
InChIKeyUYMTXWHEKWBZOZ-QLSWKGBWSA-N
MW271.80 g/mol
LogP-0.24
Rot. Bonds5

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

N'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine;hydrochloride (PubChem CID 44570842) has the molecular formula C12H22ClN5 and a molecular weight of 271.80 g/mol. Its IUPAC name is N'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine;hydrochloride.

Molecular Properties

Compound NameN'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine;hydrochloride
PubChem CID44570842
Molecular FormulaC12H22ClN5
Molecular Weight271.80 g/mol
Exact Mass271.16
IUPAC NameN'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine;hydrochloride
SMILESCl.NCCN[C@@H]1CNC[C@@H]1Cc1cccc(N)n1
InChIInChI=1S/C12H21N5.ClH/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);1H/t9-,11+;/m0./s1
InChIKeyUYMTXWHEKWBZOZ-QLSWKGBWSA-N
XLogP-0.24
TPSA88.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.80
LogP ≤ 5-0.24
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;hydrochloride?
The IUPAC name of N'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine;hydrochloride (CID 44570842) is N'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine;hydrochloride.
What is the SMILES notation for N'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine;hydrochloride?
The canonical SMILES for N'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine;hydrochloride is Cl.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;hydrochloride?
The InChIKey is UYMTXWHEKWBZOZ-QLSWKGBWSA-N. The full InChI is InChI=1S/C12H21N5.ClH/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);1H/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;hydrochloride?
N'-[(3S,4S)-4-[(6-amino-2-pyridinyl)methyl]pyrrolidin-3-yl]ethane-1,2-diamine;hydrochloride has a molecular weight of 271.80 g/mol, XLogP of -0.24, 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;hydrochloride is sourced from PubChem (CID 44570842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).