3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]pentan-3-ol

C12H24N2O — CID 79503624

IUPAC3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]pentan-3-ol
SMILESCCC(O)(CC)CNC1=NCCCCC1
InChIInChI=1S/C12H24N2O/c1-3-12(15,4-2)10-14-11-8-6-5-7-9-13-11/h15H,3-10H2,1-2H3,(H,13,14)
InChIKeyWDCHAEYHQMNDBS-UHFFFAOYSA-N
MW212.34 g/mol
LogP2.10
Rot. Bonds4

About 3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]pentan-3-ol

3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]pentan-3-ol (PubChem CID 79503624) has the molecular formula C12H24N2O and a molecular weight of 212.34 g/mol. Its IUPAC name is 3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]pentan-3-ol.

Molecular Properties

Compound Name3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]pentan-3-ol
PubChem CID79503624
Molecular FormulaC12H24N2O
Molecular Weight212.34 g/mol
Exact Mass212.19
IUPAC Name3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]pentan-3-ol
SMILESCCC(O)(CC)CNC1=NCCCCC1
InChIInChI=1S/C12H24N2O/c1-3-12(15,4-2)10-14-11-8-6-5-7-9-13-11/h15H,3-10H2,1-2H3,(H,13,14)
InChIKeyWDCHAEYHQMNDBS-UHFFFAOYSA-N
XLogP2.10
TPSA44.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.34
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]pentan-3-ol?
The IUPAC name of 3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]pentan-3-ol (CID 79503624) is 3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]pentan-3-ol.
What is the SMILES notation for 3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]pentan-3-ol?
The canonical SMILES for 3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]pentan-3-ol is CCC(O)(CC)CNC1=NCCCCC1.
What is the InChIKey of 3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]pentan-3-ol?
The InChIKey is WDCHAEYHQMNDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O/c1-3-12(15,4-2)10-14-11-8-6-5-7-9-13-11/h15H,3-10H2,1-2H3,(H,13,14).
What are the key properties of 3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]pentan-3-ol?
3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]pentan-3-ol has a molecular weight of 212.34 g/mol, XLogP of 2.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)methyl]pentan-3-ol is sourced from PubChem (CID 79503624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).