2-[amino-[[(N,2-diaminoanilino)methyl-octadecylamino]methyl]amino]aniline

C32H57N7 — CID 167065860

IUPAC2-[amino-[[(N,2-diaminoanilino)methyl-octadecylamino]methyl]amino]aniline
SMILESCCCCCCCCCCCCCCCCCCN(CN(N)c1ccccc1N)CN(N)c1ccccc1N
InChIInChI=1S/C32H57N7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-37(27-38(35)31-24-19-17-22-29(31)33)28-39(36)32-25-20-18-23-30(32)34/h17-20,22-25H,2-16,21,26-28,33-36H2,1H3
InChIKeyYAFAPXFRTNFUSA-UHFFFAOYSA-N
MW539.86 g/mol
LogP7.39
Rot. Bonds23

About 2-[amino-[[(N,2-diaminoanilino)methyl-octadecylamino]methyl]amino]aniline

2-[amino-[[(N,2-diaminoanilino)methyl-octadecylamino]methyl]amino]aniline (PubChem CID 167065860) has the molecular formula C32H57N7 and a molecular weight of 539.86 g/mol. Its IUPAC name is 2-[amino-[[(N,2-diaminoanilino)methyl-octadecylamino]methyl]amino]aniline.

Molecular Properties

Compound Name2-[amino-[[(N,2-diaminoanilino)methyl-octadecylamino]methyl]amino]aniline
PubChem CID167065860
Molecular FormulaC32H57N7
Molecular Weight539.86 g/mol
Exact Mass539.47
IUPAC Name2-[amino-[[(N,2-diaminoanilino)methyl-octadecylamino]methyl]amino]aniline
SMILESCCCCCCCCCCCCCCCCCCN(CN(N)c1ccccc1N)CN(N)c1ccccc1N
InChIInChI=1S/C32H57N7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-37(27-38(35)31-24-19-17-22-29(31)33)28-39(36)32-25-20-18-23-30(32)34/h17-20,22-25H,2-16,21,26-28,33-36H2,1H3
InChIKeyYAFAPXFRTNFUSA-UHFFFAOYSA-N
XLogP7.39
TPSA113.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.86
LogP ≤ 57.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[amino(butyl)amino]aniline;ethane
CID 143625379
2-[amino-[[[butoxy(pentyl)phosphanyl]sulfanylmethyl-octadecylamino]methyl]amino]aniline
CID 145388516
2-N-nonyl-2-N-propylbenzene-1,2-diamine
CID 63532032
N-[3-[(N,2-diaminoanilino)methyl-(dibutoxyphosphinothioylsulfanylmethyl)amino]propyl]-N'-(dibutoxyphosphinothioylsulfanylmethyl)-N'-octadecylpropane-1,3-diamine
CID 167065838
2-[amino(hexyl)amino]phenol
CID 175507997
2-[[octyl(propyl)amino]methyl]aniline
CID 43459961
2-[[ethyl(pentyl)amino]methyl]aniline
CID 43459376
2-[amino(chloromethyl)amino]aniline
CID 143088197
benzene-1,2-diamine;decan-1-amine
CID 174921659
N,N-dibenzyldodecan-1-amine
CID 11508874
benzoic acid;N,N-dioctyloctan-1-amine
CID 68632101
N-(2-aminophenyl)-N-propylbenzamide
CID 63230394

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[[(N,2-diaminoanilino)methyl-octadecylamino]methyl]amino]aniline?
The IUPAC name of 2-[amino-[[(N,2-diaminoanilino)methyl-octadecylamino]methyl]amino]aniline (CID 167065860) is 2-[amino-[[(N,2-diaminoanilino)methyl-octadecylamino]methyl]amino]aniline.
What is the SMILES notation for 2-[amino-[[(N,2-diaminoanilino)methyl-octadecylamino]methyl]amino]aniline?
The canonical SMILES for 2-[amino-[[(N,2-diaminoanilino)methyl-octadecylamino]methyl]amino]aniline is CCCCCCCCCCCCCCCCCCN(CN(N)c1ccccc1N)CN(N)c1ccccc1N.
What is the InChIKey of 2-[amino-[[(N,2-diaminoanilino)methyl-octadecylamino]methyl]amino]aniline?
The InChIKey is YAFAPXFRTNFUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H57N7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-26-37(27-38(35)31-24-19-17-22-29(31)33)28-39(36)32-25-20-18-23-30(32)34/h17-20,22-25H,2-16,21,26-28,33-36H2,1H3.
What are the key properties of 2-[amino-[[(N,2-diaminoanilino)methyl-octadecylamino]methyl]amino]aniline?
2-[amino-[[(N,2-diaminoanilino)methyl-octadecylamino]methyl]amino]aniline has a molecular weight of 539.86 g/mol, XLogP of 7.39, 23 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[[(N,2-diaminoanilino)methyl-octadecylamino]methyl]amino]aniline is sourced from PubChem (CID 167065860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).