1-chloro-N,N',N"-tris[4-(dimethylamino)phenyl]methanetriamine

C25H33ClN6 — CID 140531213

IUPAC1-chloro-N,N',N"-tris[4-(dimethylamino)phenyl]methanetriamine
SMILESCN(C)c1ccc(NC(Cl)(Nc2ccc(N(C)C)cc2)Nc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C25H33ClN6/c1-30(2)22-13-7-19(8-14-22)27-25(26,28-20-9-15-23(16-10-20)31(3)4)29-21-11-17-24(18-12-21)32(5)6/h7-18,27-29H,1-6H3
InChIKeyHZOKVFJBNDFFDZ-UHFFFAOYSA-N
MW453.03 g/mol
LogP5.37
Rot. Bonds9

About 1-chloro-N,N',N"-tris[4-(dimethylamino)phenyl]methanetriamine

1-chloro-N,N',N"-tris[4-(dimethylamino)phenyl]methanetriamine (PubChem CID 140531213) has the molecular formula C25H33ClN6 and a molecular weight of 453.03 g/mol. Its IUPAC name is 1-chloro-N,N',N"-tris[4-(dimethylamino)phenyl]methanetriamine.

Molecular Properties

Compound Name1-chloro-N,N',N"-tris[4-(dimethylamino)phenyl]methanetriamine
PubChem CID140531213
Molecular FormulaC25H33ClN6
Molecular Weight453.03 g/mol
Exact Mass452.25
IUPAC Name1-chloro-N,N',N"-tris[4-(dimethylamino)phenyl]methanetriamine
SMILESCN(C)c1ccc(NC(Cl)(Nc2ccc(N(C)C)cc2)Nc2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C25H33ClN6/c1-30(2)22-13-7-19(8-14-22)27-25(26,28-20-9-15-23(16-10-20)31(3)4)29-21-11-17-24(18-12-21)32(5)6/h7-18,27-29H,1-6H3
InChIKeyHZOKVFJBNDFFDZ-UHFFFAOYSA-N
XLogP5.37
TPSA45.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.03
LogP ≤ 55.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1-N-chloro-4-N,4-N-dimethylbenzene-1,4-diamine
CID 89056981
2-[4-(dimethylamino)anilino]-2-methylpropanoic acid
CID 82127908
N-[4-(dimethylamino)phenyl]sulfamoyl chloride
CID 84760640
2-[4-(dimethylamino)phenyl]-2-(4-fluoroanilino)propan-1-ol
CID 61050347
2-chloro-1-N-[4-(dimethylamino)phenyl]-4-N,4-N-dimethylbenzene-1,4-diamine
CID 144618695
N,N'-bis[4-(dimethylamino)phenyl]-2,2,3,3-tetrafluorobutanediamide
CID 4195596
tert-butyl 2-[4-(dimethylamino)anilino]acetate
CID 19001978
3-amino-N-[4-(dimethylamino)phenyl]-3-methylbutanamide
CID 64685391
CID 69241188
CID 69241188
4-[4-(dimethylamino)phenyl]-N,N-dimethylaniline;ethane
CID 91522137
1-N-butan-2-yl-4-N,4-N-dimethylbenzene-1,4-diamine
CID 21430110
1-N-butyl-4-N,4-N-dimethylbenzene-1,4-diamine
CID 18322589

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N,N',N"-tris[4-(dimethylamino)phenyl]methanetriamine?
The IUPAC name of 1-chloro-N,N',N"-tris[4-(dimethylamino)phenyl]methanetriamine (CID 140531213) is 1-chloro-N,N',N"-tris[4-(dimethylamino)phenyl]methanetriamine.
What is the SMILES notation for 1-chloro-N,N',N"-tris[4-(dimethylamino)phenyl]methanetriamine?
The canonical SMILES for 1-chloro-N,N',N"-tris[4-(dimethylamino)phenyl]methanetriamine is CN(C)c1ccc(NC(Cl)(Nc2ccc(N(C)C)cc2)Nc2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 1-chloro-N,N',N"-tris[4-(dimethylamino)phenyl]methanetriamine?
The InChIKey is HZOKVFJBNDFFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN6/c1-30(2)22-13-7-19(8-14-22)27-25(26,28-20-9-15-23(16-10-20)31(3)4)29-21-11-17-24(18-12-21)32(5)6/h7-18,27-29H,1-6H3.
What are the key properties of 1-chloro-N,N',N"-tris[4-(dimethylamino)phenyl]methanetriamine?
1-chloro-N,N',N"-tris[4-(dimethylamino)phenyl]methanetriamine has a molecular weight of 453.03 g/mol, XLogP of 5.37, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N,N',N"-tris[4-(dimethylamino)phenyl]methanetriamine is sourced from PubChem (CID 140531213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).