5-decylbenzene-1,3-diamine

C16H28N2 — CID 134222532

IUPAC5-decylbenzene-1,3-diamine
SMILESCCCCCCCCCCc1cc(N)cc(N)c1
InChIInChI=1S/C16H28N2/c1-2-3-4-5-6-7-8-9-10-14-11-15(17)13-16(18)12-14/h11-13H,2-10,17-18H2,1H3
InChIKeyGOQREROXEIMQNQ-UHFFFAOYSA-N
MW248.41 g/mol
LogP4.53
Rot. Bonds9

About 5-decylbenzene-1,3-diamine

5-decylbenzene-1,3-diamine (PubChem CID 134222532) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 5-decylbenzene-1,3-diamine.

Molecular Properties

Compound Name5-decylbenzene-1,3-diamine
PubChem CID134222532
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name5-decylbenzene-1,3-diamine
SMILESCCCCCCCCCCc1cc(N)cc(N)c1
InChIInChI=1S/C16H28N2/c1-2-3-4-5-6-7-8-9-10-14-11-15(17)13-16(18)12-14/h11-13H,2-10,17-18H2,1H3
InChIKeyGOQREROXEIMQNQ-UHFFFAOYSA-N
XLogP4.53
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.53
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'}

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Related Compounds

5-decylbenzene-1,3-diamine;1-decyl-3,5-dinitrobenzene;methane
CID 161462362
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
3-docosylaniline
CID 139654071
4-dodecylaniline;nonadecane
CID 155059812
(3,5-dihexylphenyl)methanamine
CID 174558763
4-hexadecylaniline
CID 571906
3-pentylaniline
CID 19911390
1-ethyl-3,5-di(tetradecyl)benzene
CID 91801932
1,3-didecyl-5-(3,5-didecylphenyl)benzene
CID 150677432
1-methyl-3,5-di(pentadecyl)benzene
CID 58289216
5-[3-[1-(3,5-diaminophenyl)octan-3-yloxy]octyl]benzene-1,3-diamine
CID 150272080
5-pentacosylbenzene-1,3-diol
CID 159617875

Frequently Asked Questions

What is the IUPAC name of 5-decylbenzene-1,3-diamine?
The IUPAC name of 5-decylbenzene-1,3-diamine (CID 134222532) is 5-decylbenzene-1,3-diamine.
What is the SMILES notation for 5-decylbenzene-1,3-diamine?
The canonical SMILES for 5-decylbenzene-1,3-diamine is CCCCCCCCCCc1cc(N)cc(N)c1.
What is the InChIKey of 5-decylbenzene-1,3-diamine?
The InChIKey is GOQREROXEIMQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-2-3-4-5-6-7-8-9-10-14-11-15(17)13-16(18)12-14/h11-13H,2-10,17-18H2,1H3.
What are the key properties of 5-decylbenzene-1,3-diamine?
5-decylbenzene-1,3-diamine has a molecular weight of 248.41 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decylbenzene-1,3-diamine is sourced from PubChem (CID 134222532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).