N-[(2S)-1-[[(E)-3-amino-2-(2,3-dihydropyridin-6-yl)prop-2-enylidene]amino]propan-2-yl]-N-ethylbutan-1-amine

C17H30N4 — CID 170977725

IUPACN-[(2S)-1-[[(E)-3-amino-2-(2,3-dihydropyridin-6-yl)prop-2-enylidene]amino]propan-2-yl]-N-ethylbutan-1-amine
SMILESCCCCN(CC)[C@@H](C)C/N=C/C(=C\N)C1=NCCC=C1
InChIInChI=1S/C17H30N4/c1-4-6-11-21(5-2)15(3)13-19-14-16(12-18)17-9-7-8-10-20-17/h7,9,12,14-15H,4-6,8,10-11,13,18H2,1-3H3/b16-12+,19-14+/t15-/m0/s1
InChIKeyMBSWBQXJJXMIHG-TWFCBERLSA-N
MW290.45 g/mol
LogP2.81
Rot. Bonds9

About N-[(2S)-1-[[(E)-3-amino-2-(2,3-dihydropyridin-6-yl)prop-2-enylidene]amino]propan-2-yl]-N-ethylbutan-1-amine

N-[(2S)-1-[[(E)-3-amino-2-(2,3-dihydropyridin-6-yl)prop-2-enylidene]amino]propan-2-yl]-N-ethylbutan-1-amine (PubChem CID 170977725) has the molecular formula C17H30N4 and a molecular weight of 290.45 g/mol. Its IUPAC name is N-[(2S)-1-[[(E)-3-amino-2-(2,3-dihydropyridin-6-yl)prop-2-enylidene]amino]propan-2-yl]-N-ethylbutan-1-amine.

Molecular Properties

Compound NameN-[(2S)-1-[[(E)-3-amino-2-(2,3-dihydropyridin-6-yl)prop-2-enylidene]amino]propan-2-yl]-N-ethylbutan-1-amine
PubChem CID170977725
Molecular FormulaC17H30N4
Molecular Weight290.45 g/mol
Exact Mass290.25
IUPAC NameN-[(2S)-1-[[(E)-3-amino-2-(2,3-dihydropyridin-6-yl)prop-2-enylidene]amino]propan-2-yl]-N-ethylbutan-1-amine
SMILESCCCCN(CC)[C@@H](C)C/N=C/C(=C\N)C1=NCCC=C1
InChIInChI=1S/C17H30N4/c1-4-6-11-21(5-2)15(3)13-19-14-16(12-18)17-9-7-8-10-20-17/h7,9,12,14-15H,4-6,8,10-11,13,18H2,1-3H3/b16-12+,19-14+/t15-/m0/s1
InChIKeyMBSWBQXJJXMIHG-TWFCBERLSA-N
XLogP2.81
TPSA53.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[[(E)-3-amino-2-(2,3-dihydropyridin-6-yl)prop-2-enylidene]amino]propan-2-yl]-N-ethylbutan-1-amine with MolForge

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Related Compounds

(E)-3-[2-[ethyl(propyl)amino]propylimino]-2-(4-fluoro-2H-azepin-7-yl)prop-1-en-1-amine
CID 170977911
N'-[2-(2,3-dihydropyridin-6-yl)ethyl]-N'-[2-(2,5-dihydropyridin-2-yl)ethyl]ethane-1,2-diamine
CID 123563028

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(E)-3-amino-2-(2,3-dihydropyridin-6-yl)prop-2-enylidene]amino]propan-2-yl]-N-ethylbutan-1-amine?
The IUPAC name of N-[(2S)-1-[[(E)-3-amino-2-(2,3-dihydropyridin-6-yl)prop-2-enylidene]amino]propan-2-yl]-N-ethylbutan-1-amine (CID 170977725) is N-[(2S)-1-[[(E)-3-amino-2-(2,3-dihydropyridin-6-yl)prop-2-enylidene]amino]propan-2-yl]-N-ethylbutan-1-amine.
What is the SMILES notation for N-[(2S)-1-[[(E)-3-amino-2-(2,3-dihydropyridin-6-yl)prop-2-enylidene]amino]propan-2-yl]-N-ethylbutan-1-amine?
The canonical SMILES for N-[(2S)-1-[[(E)-3-amino-2-(2,3-dihydropyridin-6-yl)prop-2-enylidene]amino]propan-2-yl]-N-ethylbutan-1-amine is CCCCN(CC)[C@@H](C)C/N=C/C(=C\N)C1=NCCC=C1.
What is the InChIKey of N-[(2S)-1-[[(E)-3-amino-2-(2,3-dihydropyridin-6-yl)prop-2-enylidene]amino]propan-2-yl]-N-ethylbutan-1-amine?
The InChIKey is MBSWBQXJJXMIHG-TWFCBERLSA-N. The full InChI is InChI=1S/C17H30N4/c1-4-6-11-21(5-2)15(3)13-19-14-16(12-18)17-9-7-8-10-20-17/h7,9,12,14-15H,4-6,8,10-11,13,18H2,1-3H3/b16-12+,19-14+/t15-/m0/s1.
What are the key properties of N-[(2S)-1-[[(E)-3-amino-2-(2,3-dihydropyridin-6-yl)prop-2-enylidene]amino]propan-2-yl]-N-ethylbutan-1-amine?
N-[(2S)-1-[[(E)-3-amino-2-(2,3-dihydropyridin-6-yl)prop-2-enylidene]amino]propan-2-yl]-N-ethylbutan-1-amine has a molecular weight of 290.45 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(E)-3-amino-2-(2,3-dihydropyridin-6-yl)prop-2-enylidene]amino]propan-2-yl]-N-ethylbutan-1-amine is sourced from PubChem (CID 170977725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).