benzene-1,4-dicarboxamide;5,6-dimethylheptane-1,6-diamine

C17H30N4O2 — CID 23220130

IUPACbenzene-1,4-dicarboxamide;5,6-dimethylheptane-1,6-diamine
SMILESCC(CCCCN)C(C)(C)N.NC(=O)c1ccc(C(N)=O)cc1
InChIInChI=1S/C9H22N2.C8H8N2O2/c1-8(9(2,3)11)6-4-5-7-10;9-7(11)5-1-2-6(4-3-5)8(10)12/h8H,4-7,10-11H2,1-3H3;1-4H,(H2,9,11)(H2,10,12)
InChIKeyPFQGXXHUHOCMLG-UHFFFAOYSA-N
MW322.45 g/mol
LogP1.37
Rot. Bonds7

About benzene-1,4-dicarboxamide;5,6-dimethylheptane-1,6-diamine

benzene-1,4-dicarboxamide;5,6-dimethylheptane-1,6-diamine (PubChem CID 23220130) has the molecular formula C17H30N4O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is benzene-1,4-dicarboxamide;5,6-dimethylheptane-1,6-diamine.

Molecular Properties

Compound Namebenzene-1,4-dicarboxamide;5,6-dimethylheptane-1,6-diamine
PubChem CID23220130
Molecular FormulaC17H30N4O2
Molecular Weight322.45 g/mol
Exact Mass322.24
IUPAC Namebenzene-1,4-dicarboxamide;5,6-dimethylheptane-1,6-diamine
SMILESCC(CCCCN)C(C)(C)N.NC(=O)c1ccc(C(N)=O)cc1
InChIInChI=1S/C9H22N2.C8H8N2O2/c1-8(9(2,3)11)6-4-5-7-10;9-7(11)5-1-2-6(4-3-5)8(10)12/h8H,4-7,10-11H2,1-3H3;1-4H,(H2,9,11)(H2,10,12)
InChIKeyPFQGXXHUHOCMLG-UHFFFAOYSA-N
XLogP1.37
TPSA138.22 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 51.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2R)-4-aminobutan-2-yl]benzamide
CID 70592711
4-(4-aminobutylamino)benzamide
CID 117097342
acetic acid;2,3-dimethylundecan-2-amine
CID 173175122
4-[(3-amino-2-methylpropyl)sulfanylmethyl]benzamide
CID 66226072
4-(7-azabicyclo[2.2.1]hepta-1,3,5-triene-7-carbonyl)benzamide;hexane-1,6-diamine
CID 174496397
benzene-1,3-dicarboxamide;(2S)-2,6-diaminohexanoic acid
CID 67324648
benzene-1,3-dicarboxamide;2,6-diaminohexanoic acid
CID 77267129
4-N-(3-aminopropyl)benzene-1,4-dicarboxamide
CID 11053215
4-[(5-methylhexylamino)methyl]benzamide
CID 79002955
19,28-diaminooctacosanoic acid;terephthalic acid
CID 90300456
bis(1,5-diamino-2-methylpentyl) benzene-1,4-dicarboxylate
CID 174583392
4-[(2-amino-3-hydroxybutyl)amino]benzamide
CID 64541293

Frequently Asked Questions

What is the IUPAC name of benzene-1,4-dicarboxamide;5,6-dimethylheptane-1,6-diamine?
The IUPAC name of benzene-1,4-dicarboxamide;5,6-dimethylheptane-1,6-diamine (CID 23220130) is benzene-1,4-dicarboxamide;5,6-dimethylheptane-1,6-diamine.
What is the SMILES notation for benzene-1,4-dicarboxamide;5,6-dimethylheptane-1,6-diamine?
The canonical SMILES for benzene-1,4-dicarboxamide;5,6-dimethylheptane-1,6-diamine is CC(CCCCN)C(C)(C)N.NC(=O)c1ccc(C(N)=O)cc1.
What is the InChIKey of benzene-1,4-dicarboxamide;5,6-dimethylheptane-1,6-diamine?
The InChIKey is PFQGXXHUHOCMLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H22N2.C8H8N2O2/c1-8(9(2,3)11)6-4-5-7-10;9-7(11)5-1-2-6(4-3-5)8(10)12/h8H,4-7,10-11H2,1-3H3;1-4H,(H2,9,11)(H2,10,12).
What are the key properties of benzene-1,4-dicarboxamide;5,6-dimethylheptane-1,6-diamine?
benzene-1,4-dicarboxamide;5,6-dimethylheptane-1,6-diamine has a molecular weight of 322.45 g/mol, XLogP of 1.37, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene-1,4-dicarboxamide;5,6-dimethylheptane-1,6-diamine is sourced from PubChem (CID 23220130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).