4-N-heptyl-4-N-hexylbenzene-1,4-diamine

C19H34N2 — CID 143490838

IUPAC4-N-heptyl-4-N-hexylbenzene-1,4-diamine
SMILESCCCCCCCN(CCCCCC)c1ccc(N)cc1
InChIInChI=1S/C19H34N2/c1-3-5-7-9-11-17-21(16-10-8-6-4-2)19-14-12-18(20)13-15-19/h12-15H,3-11,16-17,20H2,1-2H3
InChIKeyFNVXFJGRKQYSGQ-UHFFFAOYSA-N
MW290.49 g/mol
LogP5.63
Rot. Bonds12

About 4-N-heptyl-4-N-hexylbenzene-1,4-diamine

4-N-heptyl-4-N-hexylbenzene-1,4-diamine (PubChem CID 143490838) has the molecular formula C19H34N2 and a molecular weight of 290.49 g/mol. Its IUPAC name is 4-N-heptyl-4-N-hexylbenzene-1,4-diamine.

Molecular Properties

Compound Name4-N-heptyl-4-N-hexylbenzene-1,4-diamine
PubChem CID143490838
Molecular FormulaC19H34N2
Molecular Weight290.49 g/mol
Exact Mass290.27
IUPAC Name4-N-heptyl-4-N-hexylbenzene-1,4-diamine
SMILESCCCCCCCN(CCCCCC)c1ccc(N)cc1
InChIInChI=1S/C19H34N2/c1-3-5-7-9-11-17-21(16-10-8-6-4-2)19-14-12-18(20)13-15-19/h12-15H,3-11,16-17,20H2,1-2H3
InChIKeyFNVXFJGRKQYSGQ-UHFFFAOYSA-N
XLogP5.63
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.49
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-nonyl-4-N-propylbenzene-1,4-diamine
CID 63532780
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
4-[4-(dibutylamino)phenyl]aniline
CID 174369648
4-N-(4-aminophenyl)-4-N-dodecylbenzene-1,4-diamine
CID 18942806
4-N,4-N-dipropylbenzene-1,4-diamine
CID 10219779
4-N-[3-[3-(4-amino-N-propylanilino)propyl-butylamino]propyl]-4-N-propylbenzene-1,4-diamine
CID 58794851
N,N-diheptyl-4-methylaniline
CID 20558578
2-N,2-N-dioctadecylanthracene-2,6-diamine
CID 139601167
4-fluoro-N,N-dioctylaniline
CID 91747748
4-N-methyl-4-N-pentylbenzene-1,4-diamine
CID 28894857
4-[nonyl(pentyl)amino]phenol
CID 174874757
3-N,3-N-dioctadecylbenzene-1,3,5-triamine
CID 71347082

Frequently Asked Questions

What is the IUPAC name of 4-N-heptyl-4-N-hexylbenzene-1,4-diamine?
The IUPAC name of 4-N-heptyl-4-N-hexylbenzene-1,4-diamine (CID 143490838) is 4-N-heptyl-4-N-hexylbenzene-1,4-diamine.
What is the SMILES notation for 4-N-heptyl-4-N-hexylbenzene-1,4-diamine?
The canonical SMILES for 4-N-heptyl-4-N-hexylbenzene-1,4-diamine is CCCCCCCN(CCCCCC)c1ccc(N)cc1.
What is the InChIKey of 4-N-heptyl-4-N-hexylbenzene-1,4-diamine?
The InChIKey is FNVXFJGRKQYSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34N2/c1-3-5-7-9-11-17-21(16-10-8-6-4-2)19-14-12-18(20)13-15-19/h12-15H,3-11,16-17,20H2,1-2H3.
What are the key properties of 4-N-heptyl-4-N-hexylbenzene-1,4-diamine?
4-N-heptyl-4-N-hexylbenzene-1,4-diamine has a molecular weight of 290.49 g/mol, XLogP of 5.63, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-heptyl-4-N-hexylbenzene-1,4-diamine is sourced from PubChem (CID 143490838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).