4-[(pyrrolidin-2-ylamino)methyl]azepan-4-ol

C11H23N3O — CID 105467075

IUPAC4-[(pyrrolidin-2-ylamino)methyl]azepan-4-ol
SMILESOC1(CNC2CCCN2)CCCNCC1
InChIInChI=1S/C11H23N3O/c15-11(4-2-6-12-8-5-11)9-14-10-3-1-7-13-10/h10,12-15H,1-9H2
InChIKeyUNDHRVJPYHCJBT-UHFFFAOYSA-N
MW213.32 g/mol
LogP-0.21
Rot. Bonds3

About 4-[(pyrrolidin-2-ylamino)methyl]azepan-4-ol

4-[(pyrrolidin-2-ylamino)methyl]azepan-4-ol (PubChem CID 105467075) has the molecular formula C11H23N3O and a molecular weight of 213.32 g/mol. Its IUPAC name is 4-[(pyrrolidin-2-ylamino)methyl]azepan-4-ol.

Molecular Properties

Compound Name4-[(pyrrolidin-2-ylamino)methyl]azepan-4-ol
PubChem CID105467075
Molecular FormulaC11H23N3O
Molecular Weight213.32 g/mol
Exact Mass213.18
IUPAC Name4-[(pyrrolidin-2-ylamino)methyl]azepan-4-ol
SMILESOC1(CNC2CCCN2)CCCNCC1
InChIInChI=1S/C11H23N3O/c15-11(4-2-6-12-8-5-11)9-14-10-3-1-7-13-10/h10,12-15H,1-9H2
InChIKeyUNDHRVJPYHCJBT-UHFFFAOYSA-N
XLogP-0.21
TPSA56.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 5-0.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(pyrrolidin-2-ylamino)methyl]azepan-4-ol?
The IUPAC name of 4-[(pyrrolidin-2-ylamino)methyl]azepan-4-ol (CID 105467075) is 4-[(pyrrolidin-2-ylamino)methyl]azepan-4-ol.
What is the SMILES notation for 4-[(pyrrolidin-2-ylamino)methyl]azepan-4-ol?
The canonical SMILES for 4-[(pyrrolidin-2-ylamino)methyl]azepan-4-ol is OC1(CNC2CCCN2)CCCNCC1.
What is the InChIKey of 4-[(pyrrolidin-2-ylamino)methyl]azepan-4-ol?
The InChIKey is UNDHRVJPYHCJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H23N3O/c15-11(4-2-6-12-8-5-11)9-14-10-3-1-7-13-10/h10,12-15H,1-9H2.
What are the key properties of 4-[(pyrrolidin-2-ylamino)methyl]azepan-4-ol?
4-[(pyrrolidin-2-ylamino)methyl]azepan-4-ol has a molecular weight of 213.32 g/mol, XLogP of -0.21, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(pyrrolidin-2-ylamino)methyl]azepan-4-ol is sourced from PubChem (CID 105467075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).