N-(2-pyridin-2-ylethyl)-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine

C12H18N4 — CID 125422349

IUPACN-(2-pyridin-2-ylethyl)-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
SMILESc1ccc(CCNC2=NCCCCN2)nc1
InChIInChI=1S/C12H18N4/c1-2-7-13-11(5-1)6-10-16-12-14-8-3-4-9-15-12/h1-2,5,7H,3-4,6,8-10H2,(H2,14,15,16)
InChIKeyMPFPQSCYYPJPIX-UHFFFAOYSA-N
MW218.30 g/mol
LogP0.95
Rot. Bonds3

About N-(2-pyridin-2-ylethyl)-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine

N-(2-pyridin-2-ylethyl)-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine (PubChem CID 125422349) has the molecular formula C12H18N4 and a molecular weight of 218.30 g/mol. Its IUPAC name is N-(2-pyridin-2-ylethyl)-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine.

Molecular Properties

Compound NameN-(2-pyridin-2-ylethyl)-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
PubChem CID125422349
Molecular FormulaC12H18N4
Molecular Weight218.30 g/mol
Exact Mass218.15
IUPAC NameN-(2-pyridin-2-ylethyl)-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
SMILESc1ccc(CCNC2=NCCCCN2)nc1
InChIInChI=1S/C12H18N4/c1-2-7-13-11(5-1)6-10-16-12-14-8-3-4-9-15-12/h1-2,5,7H,3-4,6,8-10H2,(H2,14,15,16)
InChIKeyMPFPQSCYYPJPIX-UHFFFAOYSA-N
XLogP0.95
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-pyridin-2-ylethyl)-3,4-dihydro-2H-pyrrol-5-amine
CID 79508326
N-[2-(4-fluorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
CID 166241763
N-(3,3-diphenylpropyl)-4,5,6,7,8,9-hexahydro-1H-1,3-diazonin-2-amine
CID 19820500
N-[2-(2-nitrophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 119138331
N-[2-(3,5-dichlorophenyl)ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;hydrobromide
CID 166242003
N-[2-(4-fluorophenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine;hydroiodide
CID 110914117
N-[2-(2-methylphenyl)ethyl]-4,5-dihydro-1H-imidazol-2-amine
CID 115601227
N-[2-[4-(trifluoromethoxy)phenyl]ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine
CID 166241988
N-[2-(3-methylphenyl)ethyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110917745
N-[2-[2-[2-[2-(4,5,6,7-tetrahydro-1H-1,3-diazepin-2-ylamino)ethoxy]ethoxy]ethoxy]ethyl]-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;dihydroiodide
CID 3068118
N-[(2-phenylmethoxy-3-pyridinyl)methyl]-1,4,5,6-tetrahydropyrimidin-2-amine
CID 110915826
N-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine;hydrobromide
CID 126835601

Frequently Asked Questions

What is the IUPAC name of N-(2-pyridin-2-ylethyl)-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine?
The IUPAC name of N-(2-pyridin-2-ylethyl)-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine (CID 125422349) is N-(2-pyridin-2-ylethyl)-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine.
What is the SMILES notation for N-(2-pyridin-2-ylethyl)-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine?
The canonical SMILES for N-(2-pyridin-2-ylethyl)-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine is c1ccc(CCNC2=NCCCCN2)nc1.
What is the InChIKey of N-(2-pyridin-2-ylethyl)-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine?
The InChIKey is MPFPQSCYYPJPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4/c1-2-7-13-11(5-1)6-10-16-12-14-8-3-4-9-15-12/h1-2,5,7H,3-4,6,8-10H2,(H2,14,15,16).
What are the key properties of N-(2-pyridin-2-ylethyl)-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine?
N-(2-pyridin-2-ylethyl)-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine has a molecular weight of 218.30 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-pyridin-2-ylethyl)-4,5,6,7-tetrahydro-1H-1,3-diazepin-2-amine is sourced from PubChem (CID 125422349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).