2-hept-4-enyl-4-(4-methylpentan-2-yl)benzene-1,3-diamine

C19H32N2 — CID 69081335

IUPAC2-hept-4-enyl-4-(4-methylpentan-2-yl)benzene-1,3-diamine
SMILESCCC=CCCCc1c(N)ccc(C(C)CC(C)C)c1N
InChIInChI=1S/C19H32N2/c1-5-6-7-8-9-10-17-18(20)12-11-16(19(17)21)15(4)13-14(2)3/h6-7,11-12,14-15H,5,8-10,13,20-21H2,1-4H3
InChIKeyQEAOTOQKZUBADG-UHFFFAOYSA-N
MW288.48 g/mol
LogP5.29
Rot. Bonds8

About 2-hept-4-enyl-4-(4-methylpentan-2-yl)benzene-1,3-diamine

2-hept-4-enyl-4-(4-methylpentan-2-yl)benzene-1,3-diamine (PubChem CID 69081335) has the molecular formula C19H32N2 and a molecular weight of 288.48 g/mol. Its IUPAC name is 2-hept-4-enyl-4-(4-methylpentan-2-yl)benzene-1,3-diamine.

Molecular Properties

Compound Name2-hept-4-enyl-4-(4-methylpentan-2-yl)benzene-1,3-diamine
PubChem CID69081335
Molecular FormulaC19H32N2
Molecular Weight288.48 g/mol
Exact Mass288.26
IUPAC Name2-hept-4-enyl-4-(4-methylpentan-2-yl)benzene-1,3-diamine
SMILESCCC=CCCCc1c(N)ccc(C(C)CC(C)C)c1N
InChIInChI=1S/C19H32N2/c1-5-6-7-8-9-10-17-18(20)12-11-16(19(17)21)15(4)13-14(2)3/h6-7,11-12,14-15H,5,8-10,13,20-21H2,1-4H3
InChIKeyQEAOTOQKZUBADG-UHFFFAOYSA-N
XLogP5.29
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.48
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-ethenyl-2-methyl-5-(4-methylpentan-2-yl)benzene-1,3-diamine
CID 130222002
8-methylnon-3-ene
CID 54424784
(3Z,6Z,9Z,12Z,15Z)-21-methyldocosa-3,6,9,12,15-pentaene
CID 173133172
10-methylundeca-3,7-diene
CID 91333064
10-methylundec-3-ene
CID 544769
(3E,16E)-nonadeca-3,16-diene
CID 157471321
4-[(E)-but-1-enyl]-1-N-(4-methylpentan-2-yl)benzene-1,3-diamine
CID 68638074
5-butan-2-yl-2,3-diethylbenzene-1,4-diamine
CID 87165746
2,4-dimethylpentane;ethane;6-methylhept-3-ene;propane
CID 144507824
2-(2-methylpropyl)octadeca-9,12,15-trienoic acid
CID 91105284
6-[1-(2-amino-3,4-dihexylphenyl)ethyl]-2,3-dihexylaniline;1,3-xylene
CID 158777084
lithium (Z)-oct-3-ene
CID 173433093

Frequently Asked Questions

What is the IUPAC name of 2-hept-4-enyl-4-(4-methylpentan-2-yl)benzene-1,3-diamine?
The IUPAC name of 2-hept-4-enyl-4-(4-methylpentan-2-yl)benzene-1,3-diamine (CID 69081335) is 2-hept-4-enyl-4-(4-methylpentan-2-yl)benzene-1,3-diamine.
What is the SMILES notation for 2-hept-4-enyl-4-(4-methylpentan-2-yl)benzene-1,3-diamine?
The canonical SMILES for 2-hept-4-enyl-4-(4-methylpentan-2-yl)benzene-1,3-diamine is CCC=CCCCc1c(N)ccc(C(C)CC(C)C)c1N.
What is the InChIKey of 2-hept-4-enyl-4-(4-methylpentan-2-yl)benzene-1,3-diamine?
The InChIKey is QEAOTOQKZUBADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2/c1-5-6-7-8-9-10-17-18(20)12-11-16(19(17)21)15(4)13-14(2)3/h6-7,11-12,14-15H,5,8-10,13,20-21H2,1-4H3.
What are the key properties of 2-hept-4-enyl-4-(4-methylpentan-2-yl)benzene-1,3-diamine?
2-hept-4-enyl-4-(4-methylpentan-2-yl)benzene-1,3-diamine has a molecular weight of 288.48 g/mol, XLogP of 5.29, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hept-4-enyl-4-(4-methylpentan-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 69081335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).