1-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methylamino]ethanol

C10H18N2O — CID 88993572

IUPAC1-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methylamino]ethanol
SMILESCC(O)NCC1=CCC(CN)C=C1
InChIInChI=1S/C10H18N2O/c1-8(13)12-7-10-4-2-9(6-11)3-5-10/h2,4-5,8-9,12-13H,3,6-7,11H2,1H3
InChIKeyLNLKQXJWUVLLPX-UHFFFAOYSA-N
MW182.27 g/mol
LogP0.38
Rot. Bonds4

About 1-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methylamino]ethanol

1-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methylamino]ethanol (PubChem CID 88993572) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 1-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methylamino]ethanol.

Molecular Properties

Compound Name1-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methylamino]ethanol
PubChem CID88993572
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name1-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methylamino]ethanol
SMILESCC(O)NCC1=CCC(CN)C=C1
InChIInChI=1S/C10H18N2O/c1-8(13)12-7-10-4-2-9(6-11)3-5-10/h2,4-5,8-9,12-13H,3,6-7,11H2,1H3
InChIKeyLNLKQXJWUVLLPX-UHFFFAOYSA-N
XLogP0.38
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methylamino]ethanol?
The IUPAC name of 1-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methylamino]ethanol (CID 88993572) is 1-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methylamino]ethanol.
What is the SMILES notation for 1-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methylamino]ethanol?
The canonical SMILES for 1-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methylamino]ethanol is CC(O)NCC1=CCC(CN)C=C1.
What is the InChIKey of 1-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methylamino]ethanol?
The InChIKey is LNLKQXJWUVLLPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c1-8(13)12-7-10-4-2-9(6-11)3-5-10/h2,4-5,8-9,12-13H,3,6-7,11H2,1H3.
What are the key properties of 1-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methylamino]ethanol?
1-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methylamino]ethanol has a molecular weight of 182.27 g/mol, XLogP of 0.38, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(aminomethyl)cyclohexa-1,5-dien-1-yl]methylamino]ethanol is sourced from PubChem (CID 88993572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).