N-[(3-ethyl-5-methyl-2,3-dihydropyridin-4-yl)methyl]propan-1-amine

C12H22N2 — CID 138576724

IUPACN-[(3-ethyl-5-methyl-2,3-dihydropyridin-4-yl)methyl]propan-1-amine
SMILESCCCNCC1=C(C)C=NCC1CC
InChIInChI=1S/C12H22N2/c1-4-6-13-9-12-10(3)7-14-8-11(12)5-2/h7,11,13H,4-6,8-9H2,1-3H3
InChIKeyCPHVYWCQFNFBMA-UHFFFAOYSA-N
MW194.32 g/mol
LogP2.41
Rot. Bonds5

About N-[(3-ethyl-5-methyl-2,3-dihydropyridin-4-yl)methyl]propan-1-amine

N-[(3-ethyl-5-methyl-2,3-dihydropyridin-4-yl)methyl]propan-1-amine (PubChem CID 138576724) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is N-[(3-ethyl-5-methyl-2,3-dihydropyridin-4-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-ethyl-5-methyl-2,3-dihydropyridin-4-yl)methyl]propan-1-amine
PubChem CID138576724
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC NameN-[(3-ethyl-5-methyl-2,3-dihydropyridin-4-yl)methyl]propan-1-amine
SMILESCCCNCC1=C(C)C=NCC1CC
InChIInChI=1S/C12H22N2/c1-4-6-13-9-12-10(3)7-14-8-11(12)5-2/h7,11,13H,4-6,8-9H2,1-3H3
InChIKeyCPHVYWCQFNFBMA-UHFFFAOYSA-N
XLogP2.41
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-ethyl-5-methyl-2,3-dihydropyridin-4-yl)methyl]propan-1-amine?
The IUPAC name of N-[(3-ethyl-5-methyl-2,3-dihydropyridin-4-yl)methyl]propan-1-amine (CID 138576724) is N-[(3-ethyl-5-methyl-2,3-dihydropyridin-4-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-ethyl-5-methyl-2,3-dihydropyridin-4-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-ethyl-5-methyl-2,3-dihydropyridin-4-yl)methyl]propan-1-amine is CCCNCC1=C(C)C=NCC1CC.
What is the InChIKey of N-[(3-ethyl-5-methyl-2,3-dihydropyridin-4-yl)methyl]propan-1-amine?
The InChIKey is CPHVYWCQFNFBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2/c1-4-6-13-9-12-10(3)7-14-8-11(12)5-2/h7,11,13H,4-6,8-9H2,1-3H3.
What are the key properties of N-[(3-ethyl-5-methyl-2,3-dihydropyridin-4-yl)methyl]propan-1-amine?
N-[(3-ethyl-5-methyl-2,3-dihydropyridin-4-yl)methyl]propan-1-amine has a molecular weight of 194.32 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethyl-5-methyl-2,3-dihydropyridin-4-yl)methyl]propan-1-amine is sourced from PubChem (CID 138576724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).