(S)-[(4-aminocyclohexa-2,4-dien-1-yl)amino]-cyclohexylmethanol

C13H22N2O — CID 70974362

IUPAC(S)-[(4-aminocyclohexa-2,4-dien-1-yl)amino]-cyclohexylmethanol
SMILESNC1=CCC(N[C@@H](O)C2CCCCC2)C=C1
InChIInChI=1S/C13H22N2O/c14-11-6-8-12(9-7-11)15-13(16)10-4-2-1-3-5-10/h6-8,10,12-13,15-16H,1-5,9,14H2/t12?,13-/m0/s1
InChIKeyZBCRQFVVIGJODK-ABLWVSNPSA-N
MW222.33 g/mol
LogP1.65
Rot. Bonds3

About (S)-[(4-aminocyclohexa-2,4-dien-1-yl)amino]-cyclohexylmethanol

(S)-[(4-aminocyclohexa-2,4-dien-1-yl)amino]-cyclohexylmethanol (PubChem CID 70974362) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is (S)-[(4-aminocyclohexa-2,4-dien-1-yl)amino]-cyclohexylmethanol.

Molecular Properties

Compound Name(S)-[(4-aminocyclohexa-2,4-dien-1-yl)amino]-cyclohexylmethanol
PubChem CID70974362
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name(S)-[(4-aminocyclohexa-2,4-dien-1-yl)amino]-cyclohexylmethanol
SMILESNC1=CCC(N[C@@H](O)C2CCCCC2)C=C1
InChIInChI=1S/C13H22N2O/c14-11-6-8-12(9-7-11)15-13(16)10-4-2-1-3-5-10/h6-8,10,12-13,15-16H,1-5,9,14H2/t12?,13-/m0/s1
InChIKeyZBCRQFVVIGJODK-ABLWVSNPSA-N
XLogP1.65
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.65
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 (S)-[(4-aminocyclohexa-2,4-dien-1-yl)amino]-cyclohexylmethanol?
The IUPAC name of (S)-[(4-aminocyclohexa-2,4-dien-1-yl)amino]-cyclohexylmethanol (CID 70974362) is (S)-[(4-aminocyclohexa-2,4-dien-1-yl)amino]-cyclohexylmethanol.
What is the SMILES notation for (S)-[(4-aminocyclohexa-2,4-dien-1-yl)amino]-cyclohexylmethanol?
The canonical SMILES for (S)-[(4-aminocyclohexa-2,4-dien-1-yl)amino]-cyclohexylmethanol is NC1=CCC(N[C@@H](O)C2CCCCC2)C=C1.
What is the InChIKey of (S)-[(4-aminocyclohexa-2,4-dien-1-yl)amino]-cyclohexylmethanol?
The InChIKey is ZBCRQFVVIGJODK-ABLWVSNPSA-N. The full InChI is InChI=1S/C13H22N2O/c14-11-6-8-12(9-7-11)15-13(16)10-4-2-1-3-5-10/h6-8,10,12-13,15-16H,1-5,9,14H2/t12?,13-/m0/s1.
What are the key properties of (S)-[(4-aminocyclohexa-2,4-dien-1-yl)amino]-cyclohexylmethanol?
(S)-[(4-aminocyclohexa-2,4-dien-1-yl)amino]-cyclohexylmethanol has a molecular weight of 222.33 g/mol, XLogP of 1.65, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-[(4-aminocyclohexa-2,4-dien-1-yl)amino]-cyclohexylmethanol is sourced from PubChem (CID 70974362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).