3-[[4-(aminomethyl)cyclopent-2-en-1-yl]amino]-2,2-dimethyl-1-(methylamino)propan-1-ol

C12H25N3O — CID 123606717

IUPAC3-[[4-(aminomethyl)cyclopent-2-en-1-yl]amino]-2,2-dimethyl-1-(methylamino)propan-1-ol
SMILESCNC(O)C(C)(C)CNC1C=CC(CN)C1
InChIInChI=1S/C12H25N3O/c1-12(2,11(16)14-3)8-15-10-5-4-9(6-10)7-13/h4-5,9-11,14-16H,6-8,13H2,1-3H3
InChIKeyNYLBWYBIUVEOQI-UHFFFAOYSA-N
MW227.35 g/mol
LogP0.04
Rot. Bonds6

About 3-[[4-(aminomethyl)cyclopent-2-en-1-yl]amino]-2,2-dimethyl-1-(methylamino)propan-1-ol

3-[[4-(aminomethyl)cyclopent-2-en-1-yl]amino]-2,2-dimethyl-1-(methylamino)propan-1-ol (PubChem CID 123606717) has the molecular formula C12H25N3O and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-[[4-(aminomethyl)cyclopent-2-en-1-yl]amino]-2,2-dimethyl-1-(methylamino)propan-1-ol.

Molecular Properties

Compound Name3-[[4-(aminomethyl)cyclopent-2-en-1-yl]amino]-2,2-dimethyl-1-(methylamino)propan-1-ol
PubChem CID123606717
Molecular FormulaC12H25N3O
Molecular Weight227.35 g/mol
Exact Mass227.20
IUPAC Name3-[[4-(aminomethyl)cyclopent-2-en-1-yl]amino]-2,2-dimethyl-1-(methylamino)propan-1-ol
SMILESCNC(O)C(C)(C)CNC1C=CC(CN)C1
InChIInChI=1S/C12H25N3O/c1-12(2,11(16)14-3)8-15-10-5-4-9(6-10)7-13/h4-5,9-11,14-16H,6-8,13H2,1-3H3
InChIKeyNYLBWYBIUVEOQI-UHFFFAOYSA-N
XLogP0.04
TPSA70.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(aminomethyl)cyclopent-2-en-1-yl]amino]-2,2-dimethyl-1-(methylamino)propan-1-ol?
The IUPAC name of 3-[[4-(aminomethyl)cyclopent-2-en-1-yl]amino]-2,2-dimethyl-1-(methylamino)propan-1-ol (CID 123606717) is 3-[[4-(aminomethyl)cyclopent-2-en-1-yl]amino]-2,2-dimethyl-1-(methylamino)propan-1-ol.
What is the SMILES notation for 3-[[4-(aminomethyl)cyclopent-2-en-1-yl]amino]-2,2-dimethyl-1-(methylamino)propan-1-ol?
The canonical SMILES for 3-[[4-(aminomethyl)cyclopent-2-en-1-yl]amino]-2,2-dimethyl-1-(methylamino)propan-1-ol is CNC(O)C(C)(C)CNC1C=CC(CN)C1.
What is the InChIKey of 3-[[4-(aminomethyl)cyclopent-2-en-1-yl]amino]-2,2-dimethyl-1-(methylamino)propan-1-ol?
The InChIKey is NYLBWYBIUVEOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25N3O/c1-12(2,11(16)14-3)8-15-10-5-4-9(6-10)7-13/h4-5,9-11,14-16H,6-8,13H2,1-3H3.
What are the key properties of 3-[[4-(aminomethyl)cyclopent-2-en-1-yl]amino]-2,2-dimethyl-1-(methylamino)propan-1-ol?
3-[[4-(aminomethyl)cyclopent-2-en-1-yl]amino]-2,2-dimethyl-1-(methylamino)propan-1-ol has a molecular weight of 227.35 g/mol, XLogP of 0.04, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(aminomethyl)cyclopent-2-en-1-yl]amino]-2,2-dimethyl-1-(methylamino)propan-1-ol is sourced from PubChem (CID 123606717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).