1-[(1H-pyrrol-3-ylmethylamino)methyl]cycloheptan-1-ol

C13H22N2O — CID 66410082

IUPAC1-[(1H-pyrrol-3-ylmethylamino)methyl]cycloheptan-1-ol
SMILESOC1(CNCc2cc[nH]c2)CCCCCC1
InChIInChI=1S/C13H22N2O/c16-13(6-3-1-2-4-7-13)11-15-10-12-5-8-14-9-12/h5,8-9,14-16H,1-4,6-7,10-11H2
InChIKeyZKKHGMUJAVOSKE-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.19
Rot. Bonds4

About 1-[(1H-pyrrol-3-ylmethylamino)methyl]cycloheptan-1-ol

1-[(1H-pyrrol-3-ylmethylamino)methyl]cycloheptan-1-ol (PubChem CID 66410082) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-[(1H-pyrrol-3-ylmethylamino)methyl]cycloheptan-1-ol.

Molecular Properties

Compound Name1-[(1H-pyrrol-3-ylmethylamino)methyl]cycloheptan-1-ol
PubChem CID66410082
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-[(1H-pyrrol-3-ylmethylamino)methyl]cycloheptan-1-ol
SMILESOC1(CNCc2cc[nH]c2)CCCCCC1
InChIInChI=1S/C13H22N2O/c16-13(6-3-1-2-4-7-13)11-15-10-12-5-8-14-9-12/h5,8-9,14-16H,1-4,6-7,10-11H2
InChIKeyZKKHGMUJAVOSKE-UHFFFAOYSA-N
XLogP2.19
TPSA48.05 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1H-pyrrol-3-ylmethylamino)methyl]cyclobutan-1-ol
CID 115686214
N-[(1-piperidin-1-ylcyclohexyl)methyl]-1-(1H-pyrrol-3-yl)methanamine
CID 66410016
1-[[(4-fluorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 17442249
1-[(benzylamino)methyl]cycloheptan-1-ol
CID 60710694
1-[[(4-aminophenyl)methylamino]methyl]cyclohexan-1-ol
CID 126846834
N-[(1-propylcyclobutyl)methyl]-1-(1H-pyrrol-3-yl)methanamine
CID 115694288
1-[(1H-indol-6-ylmethylamino)methyl]cyclohexan-1-ol
CID 102911180
[4-[(1H-pyrrol-3-ylmethylamino)methyl]oxan-4-yl]methanol
CID 115751845
1-[[[3-(hydroxymethyl)phenyl]methylamino]methyl]cyclohexan-1-ol
CID 107230629
1-[(thiophen-3-ylmethylamino)methyl]cyclopentan-1-ol
CID 63932881
1-[[(4-pyrrolidin-1-ylphenyl)methylamino]methyl]cyclohexan-1-ol
CID 62866735
N-[(4-methyloxan-4-yl)methyl]-1-(1H-pyrrol-3-yl)methanamine
CID 115686396

Frequently Asked Questions

What is the IUPAC name of 1-[(1H-pyrrol-3-ylmethylamino)methyl]cycloheptan-1-ol?
The IUPAC name of 1-[(1H-pyrrol-3-ylmethylamino)methyl]cycloheptan-1-ol (CID 66410082) is 1-[(1H-pyrrol-3-ylmethylamino)methyl]cycloheptan-1-ol.
What is the SMILES notation for 1-[(1H-pyrrol-3-ylmethylamino)methyl]cycloheptan-1-ol?
The canonical SMILES for 1-[(1H-pyrrol-3-ylmethylamino)methyl]cycloheptan-1-ol is OC1(CNCc2cc[nH]c2)CCCCCC1.
What is the InChIKey of 1-[(1H-pyrrol-3-ylmethylamino)methyl]cycloheptan-1-ol?
The InChIKey is ZKKHGMUJAVOSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c16-13(6-3-1-2-4-7-13)11-15-10-12-5-8-14-9-12/h5,8-9,14-16H,1-4,6-7,10-11H2.
What are the key properties of 1-[(1H-pyrrol-3-ylmethylamino)methyl]cycloheptan-1-ol?
1-[(1H-pyrrol-3-ylmethylamino)methyl]cycloheptan-1-ol has a molecular weight of 222.33 g/mol, XLogP of 2.19, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1H-pyrrol-3-ylmethylamino)methyl]cycloheptan-1-ol is sourced from PubChem (CID 66410082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).