2-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

C12H22N4 — CID 19369259

IUPAC2-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESNC1=NC(CCNC2=NCCC2)CCCC1
InChIInChI=1S/C12H22N4/c13-11-5-2-1-4-10(16-11)7-9-15-12-6-3-8-14-12/h10H,1-9H2,(H2,13,16)(H,14,15)
InChIKeyJMUOMLZJXCEILN-UHFFFAOYSA-N
MW222.34 g/mol
LogP1.46
Rot. Bonds3

About 2-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine

2-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (PubChem CID 19369259) has the molecular formula C12H22N4 and a molecular weight of 222.34 g/mol. Its IUPAC name is 2-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.

Molecular Properties

Compound Name2-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
PubChem CID19369259
Molecular FormulaC12H22N4
Molecular Weight222.34 g/mol
Exact Mass222.18
IUPAC Name2-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine
SMILESNC1=NC(CCNC2=NCCC2)CCCC1
InChIInChI=1S/C12H22N4/c13-11-5-2-1-4-10(16-11)7-9-15-12-6-3-8-14-12/h10H,1-9H2,(H2,13,16)(H,14,15)
InChIKeyJMUOMLZJXCEILN-UHFFFAOYSA-N
XLogP1.46
TPSA62.77 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 ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The IUPAC name of 2-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine (CID 19369259) is 2-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine.
What is the SMILES notation for 2-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The canonical SMILES for 2-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is NC1=NC(CCNC2=NCCC2)CCCC1.
What is the InChIKey of 2-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
The InChIKey is JMUOMLZJXCEILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4/c13-11-5-2-1-4-10(16-11)7-9-15-12-6-3-8-14-12/h10H,1-9H2,(H2,13,16)(H,14,15).
What are the key properties of 2-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine?
2-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine has a molecular weight of 222.34 g/mol, XLogP of 1.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dihydro-2H-pyrrol-5-ylamino)ethyl]-3,4,5,6-tetrahydro-2H-azepin-7-amine is sourced from PubChem (CID 19369259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).