4-[bis(4-aminophenyl)methyl]aniline;(2S)-2,6-diaminohexanoic acid

C25H33N5O2 — CID 69036187

IUPAC4-[bis(4-aminophenyl)methyl]aniline;(2S)-2,6-diaminohexanoic acid
SMILESNCCCC[C@H](N)C(=O)O.Nc1ccc(C(c2ccc(N)cc2)c2ccc(N)cc2)cc1
InChIInChI=1S/C19H19N3.C6H14N2O2/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;7-4-2-1-3-5(8)6(9)10/h1-12,19H,20-22H2;5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
InChIKeyIGONMLXYSSKKQZ-ZSCHJXSPSA-N
MW435.57 g/mol
LogP3.14
Rot. Bonds8

About 4-[bis(4-aminophenyl)methyl]aniline;(2S)-2,6-diaminohexanoic acid

4-[bis(4-aminophenyl)methyl]aniline;(2S)-2,6-diaminohexanoic acid (PubChem CID 69036187) has the molecular formula C25H33N5O2 and a molecular weight of 435.57 g/mol. Its IUPAC name is 4-[bis(4-aminophenyl)methyl]aniline;(2S)-2,6-diaminohexanoic acid.

Molecular Properties

Compound Name4-[bis(4-aminophenyl)methyl]aniline;(2S)-2,6-diaminohexanoic acid
PubChem CID69036187
Molecular FormulaC25H33N5O2
Molecular Weight435.57 g/mol
Exact Mass435.26
IUPAC Name4-[bis(4-aminophenyl)methyl]aniline;(2S)-2,6-diaminohexanoic acid
SMILESNCCCC[C@H](N)C(=O)O.Nc1ccc(C(c2ccc(N)cc2)c2ccc(N)cc2)cc1
InChIInChI=1S/C19H19N3.C6H14N2O2/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;7-4-2-1-3-5(8)6(9)10/h1-12,19H,20-22H2;5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1
InChIKeyIGONMLXYSSKKQZ-ZSCHJXSPSA-N
XLogP3.14
TPSA167.40 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 53.14
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

4-aminobenzenesulfonic acid;(2R)-2,6-diaminohexanoic acid
CID 88844713
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
2,6-diaminohexanoic acid;diphenylmethanamine
CID 78006894
sodium 2,6-diaminohexanoic acid
CID 18320454
2,6-diaminohexanoic acid;titanium
CID 174642581
2,6-diaminohexanoic acid;2,5-diaminopentanoic acid
CID 18793360
tris((2S)-2,6-diaminohexanoic acid);iron
CID 153408479
tetrakis(2,6-diaminohexanoic acid);dihydrochloride
CID 174145709
CID 158432126
CID 158432126
(2S)-2,6-diamino(213C)hexanoic acid;hydrochloride
CID 71309084
2,13-diaminotridecanoic acid
CID 141414897
(2S)-2,6-diaminohexanoic acid;pentane-1,5-diamine
CID 87328180

Frequently Asked Questions

What is the IUPAC name of 4-[bis(4-aminophenyl)methyl]aniline;(2S)-2,6-diaminohexanoic acid?
The IUPAC name of 4-[bis(4-aminophenyl)methyl]aniline;(2S)-2,6-diaminohexanoic acid (CID 69036187) is 4-[bis(4-aminophenyl)methyl]aniline;(2S)-2,6-diaminohexanoic acid.
What is the SMILES notation for 4-[bis(4-aminophenyl)methyl]aniline;(2S)-2,6-diaminohexanoic acid?
The canonical SMILES for 4-[bis(4-aminophenyl)methyl]aniline;(2S)-2,6-diaminohexanoic acid is NCCCC[C@H](N)C(=O)O.Nc1ccc(C(c2ccc(N)cc2)c2ccc(N)cc2)cc1.
What is the InChIKey of 4-[bis(4-aminophenyl)methyl]aniline;(2S)-2,6-diaminohexanoic acid?
The InChIKey is IGONMLXYSSKKQZ-ZSCHJXSPSA-N. The full InChI is InChI=1S/C19H19N3.C6H14N2O2/c20-16-7-1-13(2-8-16)19(14-3-9-17(21)10-4-14)15-5-11-18(22)12-6-15;7-4-2-1-3-5(8)6(9)10/h1-12,19H,20-22H2;5H,1-4,7-8H2,(H,9,10)/t;5-/m.0/s1.
What are the key properties of 4-[bis(4-aminophenyl)methyl]aniline;(2S)-2,6-diaminohexanoic acid?
4-[bis(4-aminophenyl)methyl]aniline;(2S)-2,6-diaminohexanoic acid has a molecular weight of 435.57 g/mol, XLogP of 3.14, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(4-aminophenyl)methyl]aniline;(2S)-2,6-diaminohexanoic acid is sourced from PubChem (CID 69036187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).