(Z,1S)-1-amino-3-(cyclohexa-1,3-dien-1-ylamino)-2-methylprop-2-en-1-ol

C10H16N2O — CID 163872424

IUPAC(Z,1S)-1-amino-3-(cyclohexa-1,3-dien-1-ylamino)-2-methylprop-2-en-1-ol
SMILESC/C(=C/NC1=CC=CCC1)[C@@H](N)O
InChIInChI=1S/C10H16N2O/c1-8(10(11)13)7-12-9-5-3-2-4-6-9/h2-3,5,7,10,12-13H,4,6,11H2,1H3/b8-7-/t10-/m0/s1
InChIKeyPLZKECLJMIBYTR-DMEOUFDRSA-N
MW180.25 g/mol
LogP0.99
Rot. Bonds3

About (Z,1S)-1-amino-3-(cyclohexa-1,3-dien-1-ylamino)-2-methylprop-2-en-1-ol

(Z,1S)-1-amino-3-(cyclohexa-1,3-dien-1-ylamino)-2-methylprop-2-en-1-ol (PubChem CID 163872424) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is (Z,1S)-1-amino-3-(cyclohexa-1,3-dien-1-ylamino)-2-methylprop-2-en-1-ol.

Molecular Properties

Compound Name(Z,1S)-1-amino-3-(cyclohexa-1,3-dien-1-ylamino)-2-methylprop-2-en-1-ol
PubChem CID163872424
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name(Z,1S)-1-amino-3-(cyclohexa-1,3-dien-1-ylamino)-2-methylprop-2-en-1-ol
SMILESC/C(=C/NC1=CC=CCC1)[C@@H](N)O
InChIInChI=1S/C10H16N2O/c1-8(10(11)13)7-12-9-5-3-2-4-6-9/h2-3,5,7,10,12-13H,4,6,11H2,1H3/b8-7-/t10-/m0/s1
InChIKeyPLZKECLJMIBYTR-DMEOUFDRSA-N
XLogP0.99
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.99
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 (Z,1S)-1-amino-3-(cyclohexa-1,3-dien-1-ylamino)-2-methylprop-2-en-1-ol?
The IUPAC name of (Z,1S)-1-amino-3-(cyclohexa-1,3-dien-1-ylamino)-2-methylprop-2-en-1-ol (CID 163872424) is (Z,1S)-1-amino-3-(cyclohexa-1,3-dien-1-ylamino)-2-methylprop-2-en-1-ol.
What is the SMILES notation for (Z,1S)-1-amino-3-(cyclohexa-1,3-dien-1-ylamino)-2-methylprop-2-en-1-ol?
The canonical SMILES for (Z,1S)-1-amino-3-(cyclohexa-1,3-dien-1-ylamino)-2-methylprop-2-en-1-ol is C/C(=C/NC1=CC=CCC1)[C@@H](N)O.
What is the InChIKey of (Z,1S)-1-amino-3-(cyclohexa-1,3-dien-1-ylamino)-2-methylprop-2-en-1-ol?
The InChIKey is PLZKECLJMIBYTR-DMEOUFDRSA-N. The full InChI is InChI=1S/C10H16N2O/c1-8(10(11)13)7-12-9-5-3-2-4-6-9/h2-3,5,7,10,12-13H,4,6,11H2,1H3/b8-7-/t10-/m0/s1.
What are the key properties of (Z,1S)-1-amino-3-(cyclohexa-1,3-dien-1-ylamino)-2-methylprop-2-en-1-ol?
(Z,1S)-1-amino-3-(cyclohexa-1,3-dien-1-ylamino)-2-methylprop-2-en-1-ol has a molecular weight of 180.25 g/mol, XLogP of 0.99, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,1S)-1-amino-3-(cyclohexa-1,3-dien-1-ylamino)-2-methylprop-2-en-1-ol is sourced from PubChem (CID 163872424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).