4-[(E)-but-1-enyl]-1-N-(4-methylpentan-2-yl)benzene-1,3-diamine

C16H26N2 — CID 68638074

IUPAC4-[(E)-but-1-enyl]-1-N-(4-methylpentan-2-yl)benzene-1,3-diamine
SMILESCC/C=C/c1ccc(NC(C)CC(C)C)cc1N
InChIInChI=1S/C16H26N2/c1-5-6-7-14-8-9-15(11-16(14)17)18-13(4)10-12(2)3/h6-9,11-13,18H,5,10,17H2,1-4H3/b7-6+
InChIKeyIYQXOBNDIKVGMP-VOTSOKGWSA-N
MW246.40 g/mol
LogP4.54
Rot. Bonds6

About 4-[(E)-but-1-enyl]-1-N-(4-methylpentan-2-yl)benzene-1,3-diamine

4-[(E)-but-1-enyl]-1-N-(4-methylpentan-2-yl)benzene-1,3-diamine (PubChem CID 68638074) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is 4-[(E)-but-1-enyl]-1-N-(4-methylpentan-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-[(E)-but-1-enyl]-1-N-(4-methylpentan-2-yl)benzene-1,3-diamine
PubChem CID68638074
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name4-[(E)-but-1-enyl]-1-N-(4-methylpentan-2-yl)benzene-1,3-diamine
SMILESCC/C=C/c1ccc(NC(C)CC(C)C)cc1N
InChIInChI=1S/C16H26N2/c1-5-6-7-14-8-9-15(11-16(14)17)18-13(4)10-12(2)3/h6-9,11-13,18H,5,10,17H2,1-4H3/b7-6+
InChIKeyIYQXOBNDIKVGMP-VOTSOKGWSA-N
XLogP4.54
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-but-1-enyl]-1-N-(4-methylpentan-2-yl)benzene-1,3-diamine?
The IUPAC name of 4-[(E)-but-1-enyl]-1-N-(4-methylpentan-2-yl)benzene-1,3-diamine (CID 68638074) is 4-[(E)-but-1-enyl]-1-N-(4-methylpentan-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 4-[(E)-but-1-enyl]-1-N-(4-methylpentan-2-yl)benzene-1,3-diamine?
The canonical SMILES for 4-[(E)-but-1-enyl]-1-N-(4-methylpentan-2-yl)benzene-1,3-diamine is CC/C=C/c1ccc(NC(C)CC(C)C)cc1N.
What is the InChIKey of 4-[(E)-but-1-enyl]-1-N-(4-methylpentan-2-yl)benzene-1,3-diamine?
The InChIKey is IYQXOBNDIKVGMP-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H26N2/c1-5-6-7-14-8-9-15(11-16(14)17)18-13(4)10-12(2)3/h6-9,11-13,18H,5,10,17H2,1-4H3/b7-6+.
What are the key properties of 4-[(E)-but-1-enyl]-1-N-(4-methylpentan-2-yl)benzene-1,3-diamine?
4-[(E)-but-1-enyl]-1-N-(4-methylpentan-2-yl)benzene-1,3-diamine has a molecular weight of 246.40 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-but-1-enyl]-1-N-(4-methylpentan-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 68638074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).