1-N-[4-[3-[4-(4-amino-2-chloroanilino)phenyl]propyl]phenyl]-2-chlorobenzene-1,4-diamine

C27H26Cl2N4 — CID 90006139

IUPAC1-N-[4-[3-[4-(4-amino-2-chloroanilino)phenyl]propyl]phenyl]-2-chlorobenzene-1,4-diamine
SMILESNc1ccc(Nc2ccc(CCCc3ccc(Nc4ccc(N)cc4Cl)cc3)cc2)c(Cl)c1
InChIInChI=1S/C27H26Cl2N4/c28-24-16-20(30)8-14-26(24)32-22-10-4-18(5-11-22)2-1-3-19-6-12-23(13-7-19)33-27-15-9-21(31)17-25(27)29/h4-17,32-33H,1-3,30-31H2
InChIKeySZDGSJZVZTUSCM-UHFFFAOYSA-N
MW477.44 g/mol
LogP7.82
Rot. Bonds8

About 1-N-[4-[3-[4-(4-amino-2-chloroanilino)phenyl]propyl]phenyl]-2-chlorobenzene-1,4-diamine

1-N-[4-[3-[4-(4-amino-2-chloroanilino)phenyl]propyl]phenyl]-2-chlorobenzene-1,4-diamine (PubChem CID 90006139) has the molecular formula C27H26Cl2N4 and a molecular weight of 477.44 g/mol. Its IUPAC name is 1-N-[4-[3-[4-(4-amino-2-chloroanilino)phenyl]propyl]phenyl]-2-chlorobenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[4-[3-[4-(4-amino-2-chloroanilino)phenyl]propyl]phenyl]-2-chlorobenzene-1,4-diamine
PubChem CID90006139
Molecular FormulaC27H26Cl2N4
Molecular Weight477.44 g/mol
Exact Mass476.15
IUPAC Name1-N-[4-[3-[4-(4-amino-2-chloroanilino)phenyl]propyl]phenyl]-2-chlorobenzene-1,4-diamine
SMILESNc1ccc(Nc2ccc(CCCc3ccc(Nc4ccc(N)cc4Cl)cc3)cc2)c(Cl)c1
InChIInChI=1S/C27H26Cl2N4/c28-24-16-20(30)8-14-26(24)32-22-10-4-18(5-11-22)2-1-3-19-6-12-23(13-7-19)33-27-15-9-21(31)17-25(27)29/h4-17,32-33H,1-3,30-31H2
InChIKeySZDGSJZVZTUSCM-UHFFFAOYSA-N
XLogP7.82
TPSA76.10 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.44
LogP ≤ 57.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-N-(4-methylphenyl)benzene-1,4-diamine
CID 43148771
1-[4-(4-amino-2-chloroanilino)phenyl]ethanone
CID 82302045
2-chloro-1-N-(3-phenylpropyl)benzene-1,4-diamine
CID 54944572
2-chloro-1-N-(4-propoxyphenyl)benzene-1,4-diamine
CID 62329507
4-N-(2-chloro-4-fluorophenyl)benzene-1,4-diamine
CID 29080218
1-N-(4-chlorophenyl)-2-fluorobenzene-1,4-diamine
CID 29067195
1-N-(4-ethylphenyl)-2-methylbenzene-1,4-diamine
CID 43165590
5-amino-2-(4-butylanilino)-N-propan-2-ylbenzamide
CID 100654208
5-amino-2-(4-propylanilino)benzamide
CID 61305335
4-(2-aminoethyl)-N-(4-chlorophenyl)-2-fluoroaniline
CID 82303958
2-chloro-1-N-(2,6-dibromophenyl)benzene-1,4-diamine
CID 107596513
2,6-dichloro-1-N-(4-ethylphenyl)benzene-1,4-diamine
CID 106889893

Frequently Asked Questions

What is the IUPAC name of 1-N-[4-[3-[4-(4-amino-2-chloroanilino)phenyl]propyl]phenyl]-2-chlorobenzene-1,4-diamine?
The IUPAC name of 1-N-[4-[3-[4-(4-amino-2-chloroanilino)phenyl]propyl]phenyl]-2-chlorobenzene-1,4-diamine (CID 90006139) is 1-N-[4-[3-[4-(4-amino-2-chloroanilino)phenyl]propyl]phenyl]-2-chlorobenzene-1,4-diamine.
What is the SMILES notation for 1-N-[4-[3-[4-(4-amino-2-chloroanilino)phenyl]propyl]phenyl]-2-chlorobenzene-1,4-diamine?
The canonical SMILES for 1-N-[4-[3-[4-(4-amino-2-chloroanilino)phenyl]propyl]phenyl]-2-chlorobenzene-1,4-diamine is Nc1ccc(Nc2ccc(CCCc3ccc(Nc4ccc(N)cc4Cl)cc3)cc2)c(Cl)c1.
What is the InChIKey of 1-N-[4-[3-[4-(4-amino-2-chloroanilino)phenyl]propyl]phenyl]-2-chlorobenzene-1,4-diamine?
The InChIKey is SZDGSJZVZTUSCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N4/c28-24-16-20(30)8-14-26(24)32-22-10-4-18(5-11-22)2-1-3-19-6-12-23(13-7-19)33-27-15-9-21(31)17-25(27)29/h4-17,32-33H,1-3,30-31H2.
What are the key properties of 1-N-[4-[3-[4-(4-amino-2-chloroanilino)phenyl]propyl]phenyl]-2-chlorobenzene-1,4-diamine?
1-N-[4-[3-[4-(4-amino-2-chloroanilino)phenyl]propyl]phenyl]-2-chlorobenzene-1,4-diamine has a molecular weight of 477.44 g/mol, XLogP of 7.82, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-[3-[4-(4-amino-2-chloroanilino)phenyl]propyl]phenyl]-2-chlorobenzene-1,4-diamine is sourced from PubChem (CID 90006139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).