4-N-[(2S)-2-ethoxypropyl]cyclohexa-1,5-diene-1,4-diamine

C11H20N2O — CID 89153815

IUPAC4-N-[(2S)-2-ethoxypropyl]cyclohexa-1,5-diene-1,4-diamine
SMILESCCO[C@@H](C)CNC1C=CC(N)=CC1
InChIInChI=1S/C11H20N2O/c1-3-14-9(2)8-13-11-6-4-10(12)5-7-11/h4-6,9,11,13H,3,7-8,12H2,1-2H3/t9-,11?/m0/s1
InChIKeyDHJXBEQWCDXCPB-FTNKSUMCSA-N
MW196.29 g/mol
LogP1.17
Rot. Bonds5

About 4-N-[(2S)-2-ethoxypropyl]cyclohexa-1,5-diene-1,4-diamine

4-N-[(2S)-2-ethoxypropyl]cyclohexa-1,5-diene-1,4-diamine (PubChem CID 89153815) has the molecular formula C11H20N2O and a molecular weight of 196.29 g/mol. Its IUPAC name is 4-N-[(2S)-2-ethoxypropyl]cyclohexa-1,5-diene-1,4-diamine.

Molecular Properties

Compound Name4-N-[(2S)-2-ethoxypropyl]cyclohexa-1,5-diene-1,4-diamine
PubChem CID89153815
Molecular FormulaC11H20N2O
Molecular Weight196.29 g/mol
Exact Mass196.16
IUPAC Name4-N-[(2S)-2-ethoxypropyl]cyclohexa-1,5-diene-1,4-diamine
SMILESCCO[C@@H](C)CNC1C=CC(N)=CC1
InChIInChI=1S/C11H20N2O/c1-3-14-9(2)8-13-11-6-4-10(12)5-7-11/h4-6,9,11,13H,3,7-8,12H2,1-2H3/t9-,11?/m0/s1
InChIKeyDHJXBEQWCDXCPB-FTNKSUMCSA-N
XLogP1.17
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.29
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(2S)-2-ethoxypropyl]cyclohexa-1,5-diene-1,4-diamine?
The IUPAC name of 4-N-[(2S)-2-ethoxypropyl]cyclohexa-1,5-diene-1,4-diamine (CID 89153815) is 4-N-[(2S)-2-ethoxypropyl]cyclohexa-1,5-diene-1,4-diamine.
What is the SMILES notation for 4-N-[(2S)-2-ethoxypropyl]cyclohexa-1,5-diene-1,4-diamine?
The canonical SMILES for 4-N-[(2S)-2-ethoxypropyl]cyclohexa-1,5-diene-1,4-diamine is CCO[C@@H](C)CNC1C=CC(N)=CC1.
What is the InChIKey of 4-N-[(2S)-2-ethoxypropyl]cyclohexa-1,5-diene-1,4-diamine?
The InChIKey is DHJXBEQWCDXCPB-FTNKSUMCSA-N. The full InChI is InChI=1S/C11H20N2O/c1-3-14-9(2)8-13-11-6-4-10(12)5-7-11/h4-6,9,11,13H,3,7-8,12H2,1-2H3/t9-,11?/m0/s1.
What are the key properties of 4-N-[(2S)-2-ethoxypropyl]cyclohexa-1,5-diene-1,4-diamine?
4-N-[(2S)-2-ethoxypropyl]cyclohexa-1,5-diene-1,4-diamine has a molecular weight of 196.29 g/mol, XLogP of 1.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(2S)-2-ethoxypropyl]cyclohexa-1,5-diene-1,4-diamine is sourced from PubChem (CID 89153815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).