3-[(4-amino-3-pyridinyl)methyl]cyclohept-2-en-1-ol

C13H18N2O — CID 107383393

IUPAC3-[(4-amino-3-pyridinyl)methyl]cyclohept-2-en-1-ol
SMILESNc1ccncc1CC1=CC(O)CCCC1
InChIInChI=1S/C13H18N2O/c14-13-5-6-15-9-11(13)7-10-3-1-2-4-12(16)8-10/h5-6,8-9,12,16H,1-4,7H2,(H2,14,15)
InChIKeySOMADPWHMOKGMN-UHFFFAOYSA-N
MW218.30 g/mol
LogP2.07
Rot. Bonds2

About 3-[(4-amino-3-pyridinyl)methyl]cyclohept-2-en-1-ol

3-[(4-amino-3-pyridinyl)methyl]cyclohept-2-en-1-ol (PubChem CID 107383393) has the molecular formula C13H18N2O and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-[(4-amino-3-pyridinyl)methyl]cyclohept-2-en-1-ol.

Molecular Properties

Compound Name3-[(4-amino-3-pyridinyl)methyl]cyclohept-2-en-1-ol
PubChem CID107383393
Molecular FormulaC13H18N2O
Molecular Weight218.30 g/mol
Exact Mass218.14
IUPAC Name3-[(4-amino-3-pyridinyl)methyl]cyclohept-2-en-1-ol
SMILESNc1ccncc1CC1=CC(O)CCCC1
InChIInChI=1S/C13H18N2O/c14-13-5-6-15-9-11(13)7-10-3-1-2-4-12(16)8-10/h5-6,8-9,12,16H,1-4,7H2,(H2,14,15)
InChIKeySOMADPWHMOKGMN-UHFFFAOYSA-N
XLogP2.07
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-3-pyridinyl)methyl]cyclohept-2-en-1-ol?
The IUPAC name of 3-[(4-amino-3-pyridinyl)methyl]cyclohept-2-en-1-ol (CID 107383393) is 3-[(4-amino-3-pyridinyl)methyl]cyclohept-2-en-1-ol.
What is the SMILES notation for 3-[(4-amino-3-pyridinyl)methyl]cyclohept-2-en-1-ol?
The canonical SMILES for 3-[(4-amino-3-pyridinyl)methyl]cyclohept-2-en-1-ol is Nc1ccncc1CC1=CC(O)CCCC1.
What is the InChIKey of 3-[(4-amino-3-pyridinyl)methyl]cyclohept-2-en-1-ol?
The InChIKey is SOMADPWHMOKGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O/c14-13-5-6-15-9-11(13)7-10-3-1-2-4-12(16)8-10/h5-6,8-9,12,16H,1-4,7H2,(H2,14,15).
What are the key properties of 3-[(4-amino-3-pyridinyl)methyl]cyclohept-2-en-1-ol?
3-[(4-amino-3-pyridinyl)methyl]cyclohept-2-en-1-ol has a molecular weight of 218.30 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-3-pyridinyl)methyl]cyclohept-2-en-1-ol is sourced from PubChem (CID 107383393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).