4-N,4-N-diethyl-1-N-hexan-3-ylbenzene-1,4-diamine

C16H28N2 — CID 114079510

IUPAC4-N,4-N-diethyl-1-N-hexan-3-ylbenzene-1,4-diamine
SMILESCCCC(CC)Nc1ccc(N(CC)CC)cc1
InChIInChI=1S/C16H28N2/c1-5-9-14(6-2)17-15-10-12-16(13-11-15)18(7-3)8-4/h10-14,17H,5-9H2,1-4H3
InChIKeyJMLKZWZZTHQOTC-UHFFFAOYSA-N
MW248.41 g/mol
LogP4.52
Rot. Bonds8

About 4-N,4-N-diethyl-1-N-hexan-3-ylbenzene-1,4-diamine

4-N,4-N-diethyl-1-N-hexan-3-ylbenzene-1,4-diamine (PubChem CID 114079510) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 4-N,4-N-diethyl-1-N-hexan-3-ylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N,4-N-diethyl-1-N-hexan-3-ylbenzene-1,4-diamine
PubChem CID114079510
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name4-N,4-N-diethyl-1-N-hexan-3-ylbenzene-1,4-diamine
SMILESCCCC(CC)Nc1ccc(N(CC)CC)cc1
InChIInChI=1S/C16H28N2/c1-5-9-14(6-2)17-15-10-12-16(13-11-15)18(7-3)8-4/h10-14,17H,5-9H2,1-4H3
InChIKeyJMLKZWZZTHQOTC-UHFFFAOYSA-N
XLogP4.52
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[N-ethyl-4-(heptan-3-ylamino)anilino]ethanol
CID 63945933
4-N,4-N-diethyl-1-N-heptan-2-ylbenzene-1,4-diamine
CID 43680104
4-ethoxy-N-hexan-3-ylaniline
CID 21311782
4-N,4-N-diethyl-1-N-(4-methylpentan-2-yl)benzene-1,4-diamine
CID 43680171
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
1-N-ethyl-1-N-(4-fluorophenyl)-2-N-methylpentane-1,2-diamine
CID 62041448
(2S)-2-amino-N-[4-(diethylamino)phenyl]pentanamide
CID 94728896
1-N-ethyl-2-N-methyl-1-N-phenylpentane-1,2-diamine
CID 62044666
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine;hydrochloride
CID 70262837
2-[4-(diethylamino)anilino]-N'-hydroxybutanimidamide
CID 77031381
4-[(4-chloroanilino)-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline
CID 20537704
4-N,4-N-diethyl-1-N-(1-pyridin-4-ylethyl)benzene-1,4-diamine
CID 43680173

Frequently Asked Questions

What is the IUPAC name of 4-N,4-N-diethyl-1-N-hexan-3-ylbenzene-1,4-diamine?
The IUPAC name of 4-N,4-N-diethyl-1-N-hexan-3-ylbenzene-1,4-diamine (CID 114079510) is 4-N,4-N-diethyl-1-N-hexan-3-ylbenzene-1,4-diamine.
What is the SMILES notation for 4-N,4-N-diethyl-1-N-hexan-3-ylbenzene-1,4-diamine?
The canonical SMILES for 4-N,4-N-diethyl-1-N-hexan-3-ylbenzene-1,4-diamine is CCCC(CC)Nc1ccc(N(CC)CC)cc1.
What is the InChIKey of 4-N,4-N-diethyl-1-N-hexan-3-ylbenzene-1,4-diamine?
The InChIKey is JMLKZWZZTHQOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-5-9-14(6-2)17-15-10-12-16(13-11-15)18(7-3)8-4/h10-14,17H,5-9H2,1-4H3.
What are the key properties of 4-N,4-N-diethyl-1-N-hexan-3-ylbenzene-1,4-diamine?
4-N,4-N-diethyl-1-N-hexan-3-ylbenzene-1,4-diamine has a molecular weight of 248.41 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N,4-N-diethyl-1-N-hexan-3-ylbenzene-1,4-diamine is sourced from PubChem (CID 114079510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).