2-N-(4-amino-4-ethylhexyl)benzene-1,2-diamine;hydrochloride

C14H26ClN3 — CID 173205667

IUPAC2-N-(4-amino-4-ethylhexyl)benzene-1,2-diamine;hydrochloride
SMILESCCC(N)(CC)CCCNc1ccccc1N.Cl
InChIInChI=1S/C14H25N3.ClH/c1-3-14(16,4-2)10-7-11-17-13-9-6-5-8-12(13)15;/h5-6,8-9,17H,3-4,7,10-11,15-16H2,1-2H3;1H
InChIKeyHGTYVBOJAUEAIZ-UHFFFAOYSA-N
MW271.84 g/mol
LogP3.40
Rot. Bonds7

About 2-N-(4-amino-4-ethylhexyl)benzene-1,2-diamine;hydrochloride

2-N-(4-amino-4-ethylhexyl)benzene-1,2-diamine;hydrochloride (PubChem CID 173205667) has the molecular formula C14H26ClN3 and a molecular weight of 271.84 g/mol. Its IUPAC name is 2-N-(4-amino-4-ethylhexyl)benzene-1,2-diamine;hydrochloride.

Molecular Properties

Compound Name2-N-(4-amino-4-ethylhexyl)benzene-1,2-diamine;hydrochloride
PubChem CID173205667
Molecular FormulaC14H26ClN3
Molecular Weight271.84 g/mol
Exact Mass271.18
IUPAC Name2-N-(4-amino-4-ethylhexyl)benzene-1,2-diamine;hydrochloride
SMILESCCC(N)(CC)CCCNc1ccccc1N.Cl
InChIInChI=1S/C14H25N3.ClH/c1-3-14(16,4-2)10-7-11-17-13-9-6-5-8-12(13)15;/h5-6,8-9,17H,3-4,7,10-11,15-16H2,1-2H3;1H
InChIKeyHGTYVBOJAUEAIZ-UHFFFAOYSA-N
XLogP3.40
TPSA64.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.84
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-amino-4-ethylhexyl)benzene-1,2-diamine;hydrochloride?
The IUPAC name of 2-N-(4-amino-4-ethylhexyl)benzene-1,2-diamine;hydrochloride (CID 173205667) is 2-N-(4-amino-4-ethylhexyl)benzene-1,2-diamine;hydrochloride.
What is the SMILES notation for 2-N-(4-amino-4-ethylhexyl)benzene-1,2-diamine;hydrochloride?
The canonical SMILES for 2-N-(4-amino-4-ethylhexyl)benzene-1,2-diamine;hydrochloride is CCC(N)(CC)CCCNc1ccccc1N.Cl.
What is the InChIKey of 2-N-(4-amino-4-ethylhexyl)benzene-1,2-diamine;hydrochloride?
The InChIKey is HGTYVBOJAUEAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3.ClH/c1-3-14(16,4-2)10-7-11-17-13-9-6-5-8-12(13)15;/h5-6,8-9,17H,3-4,7,10-11,15-16H2,1-2H3;1H.
What are the key properties of 2-N-(4-amino-4-ethylhexyl)benzene-1,2-diamine;hydrochloride?
2-N-(4-amino-4-ethylhexyl)benzene-1,2-diamine;hydrochloride has a molecular weight of 271.84 g/mol, XLogP of 3.40, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-amino-4-ethylhexyl)benzene-1,2-diamine;hydrochloride is sourced from PubChem (CID 173205667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).