1-[4-(1,3-dioxolan-2-yl)phenyl]cyclohexa-3,5-diene-1,3-diamine

C15H18N2O2 — CID 146636296

IUPAC1-[4-(1,3-dioxolan-2-yl)phenyl]cyclohexa-3,5-diene-1,3-diamine
SMILESNC1=CC=CC(N)(c2ccc(C3OCCO3)cc2)C1
InChIInChI=1S/C15H18N2O2/c16-13-2-1-7-15(17,10-13)12-5-3-11(4-6-12)14-18-8-9-19-14/h1-7,14H,8-10,16-17H2
InChIKeyFGJKBCPZVOXMPZ-UHFFFAOYSA-N
MW258.32 g/mol
LogP1.69
Rot. Bonds2

About 1-[4-(1,3-dioxolan-2-yl)phenyl]cyclohexa-3,5-diene-1,3-diamine

1-[4-(1,3-dioxolan-2-yl)phenyl]cyclohexa-3,5-diene-1,3-diamine (PubChem CID 146636296) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 1-[4-(1,3-dioxolan-2-yl)phenyl]cyclohexa-3,5-diene-1,3-diamine.

Molecular Properties

Compound Name1-[4-(1,3-dioxolan-2-yl)phenyl]cyclohexa-3,5-diene-1,3-diamine
PubChem CID146636296
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name1-[4-(1,3-dioxolan-2-yl)phenyl]cyclohexa-3,5-diene-1,3-diamine
SMILESNC1=CC=CC(N)(c2ccc(C3OCCO3)cc2)C1
InChIInChI=1S/C15H18N2O2/c16-13-2-1-7-15(17,10-13)12-5-3-11(4-6-12)14-18-8-9-19-14/h1-7,14H,8-10,16-17H2
InChIKeyFGJKBCPZVOXMPZ-UHFFFAOYSA-N
XLogP1.69
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-dioxolan-2-yl)phenyl]cyclohexa-3,5-diene-1,3-diamine?
The IUPAC name of 1-[4-(1,3-dioxolan-2-yl)phenyl]cyclohexa-3,5-diene-1,3-diamine (CID 146636296) is 1-[4-(1,3-dioxolan-2-yl)phenyl]cyclohexa-3,5-diene-1,3-diamine.
What is the SMILES notation for 1-[4-(1,3-dioxolan-2-yl)phenyl]cyclohexa-3,5-diene-1,3-diamine?
The canonical SMILES for 1-[4-(1,3-dioxolan-2-yl)phenyl]cyclohexa-3,5-diene-1,3-diamine is NC1=CC=CC(N)(c2ccc(C3OCCO3)cc2)C1.
What is the InChIKey of 1-[4-(1,3-dioxolan-2-yl)phenyl]cyclohexa-3,5-diene-1,3-diamine?
The InChIKey is FGJKBCPZVOXMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c16-13-2-1-7-15(17,10-13)12-5-3-11(4-6-12)14-18-8-9-19-14/h1-7,14H,8-10,16-17H2.
What are the key properties of 1-[4-(1,3-dioxolan-2-yl)phenyl]cyclohexa-3,5-diene-1,3-diamine?
1-[4-(1,3-dioxolan-2-yl)phenyl]cyclohexa-3,5-diene-1,3-diamine has a molecular weight of 258.32 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-dioxolan-2-yl)phenyl]cyclohexa-3,5-diene-1,3-diamine is sourced from PubChem (CID 146636296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).