4-[(3S)-1-propylpyrrolidin-3-yl]-3H-pyridine-2,4-diamine

C12H22N4 — CID 154490818

IUPAC4-[(3S)-1-propylpyrrolidin-3-yl]-3H-pyridine-2,4-diamine
SMILESCCCN1CC[C@H](C2(N)C=CN=C(N)C2)C1
InChIInChI=1S/C12H22N4/c1-2-6-16-7-3-10(9-16)12(14)4-5-15-11(13)8-12/h4-5,10H,2-3,6-9,14H2,1H3,(H2,13,15)/t10-,12?/m0/s1
InChIKeyJBTNVMKBJZMEKN-NUHJPDEHSA-N
MW222.34 g/mol
LogP0.69
Rot. Bonds3

About 4-[(3S)-1-propylpyrrolidin-3-yl]-3H-pyridine-2,4-diamine

4-[(3S)-1-propylpyrrolidin-3-yl]-3H-pyridine-2,4-diamine (PubChem CID 154490818) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is 4-[(3S)-1-propylpyrrolidin-3-yl]-3H-pyridine-2,4-diamine.

Molecular Properties

Compound Name4-[(3S)-1-propylpyrrolidin-3-yl]-3H-pyridine-2,4-diamine
PubChem CID154490818
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC Name4-[(3S)-1-propylpyrrolidin-3-yl]-3H-pyridine-2,4-diamine
SMILESCCCN1CC[C@H](C2(N)C=CN=C(N)C2)C1
InChIInChI=1S/C12H22N4/c1-2-6-16-7-3-10(9-16)12(14)4-5-15-11(13)8-12/h4-5,10H,2-3,6-9,14H2,1H3,(H2,13,15)/t10-,12?/m0/s1
InChIKeyJBTNVMKBJZMEKN-NUHJPDEHSA-N
XLogP0.69
TPSA67.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.34
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-propylpyrrolidin-3-yl]-3H-pyridine-2,4-diamine?
The IUPAC name of 4-[(3S)-1-propylpyrrolidin-3-yl]-3H-pyridine-2,4-diamine (CID 154490818) is 4-[(3S)-1-propylpyrrolidin-3-yl]-3H-pyridine-2,4-diamine.
What is the SMILES notation for 4-[(3S)-1-propylpyrrolidin-3-yl]-3H-pyridine-2,4-diamine?
The canonical SMILES for 4-[(3S)-1-propylpyrrolidin-3-yl]-3H-pyridine-2,4-diamine is CCCN1CC[C@H](C2(N)C=CN=C(N)C2)C1.
What is the InChIKey of 4-[(3S)-1-propylpyrrolidin-3-yl]-3H-pyridine-2,4-diamine?
The InChIKey is JBTNVMKBJZMEKN-NUHJPDEHSA-N. The full InChI is InChI=1S/C12H22N4/c1-2-6-16-7-3-10(9-16)12(14)4-5-15-11(13)8-12/h4-5,10H,2-3,6-9,14H2,1H3,(H2,13,15)/t10-,12?/m0/s1.
What are the key properties of 4-[(3S)-1-propylpyrrolidin-3-yl]-3H-pyridine-2,4-diamine?
4-[(3S)-1-propylpyrrolidin-3-yl]-3H-pyridine-2,4-diamine has a molecular weight of 222.34 g/mol, XLogP of 0.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-propylpyrrolidin-3-yl]-3H-pyridine-2,4-diamine is sourced from PubChem (CID 154490818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).