2-[amino-[[[butoxy(pentyl)phosphanyl]sulfanylmethyl-octadecylamino]methyl]amino]aniline

C35H69N4OPS — CID 145388516

IUPAC2-[amino-[[[butoxy(pentyl)phosphanyl]sulfanylmethyl-octadecylamino]methyl]amino]aniline
SMILESCCCCCCCCCCCCCCCCCCN(CSP(CCCCC)OCCCC)CN(N)c1ccccc1N
InChIInChI=1S/C35H69N4OPS/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-25-29-38(32-39(37)35-28-24-23-27-34(35)36)33-42-41(31-26-8-5-2)40-30-9-6-3/h23-24,27-28H,4-22,25-26,29-33,36-37H2,1-3H3
InChIKeyIDTRVYVTWFJMPS-UHFFFAOYSA-N
MW625.01 g/mol
LogP11.48
Rot. Bonds31

About 2-[amino-[[[butoxy(pentyl)phosphanyl]sulfanylmethyl-octadecylamino]methyl]amino]aniline

2-[amino-[[[butoxy(pentyl)phosphanyl]sulfanylmethyl-octadecylamino]methyl]amino]aniline (PubChem CID 145388516) has the molecular formula C35H69N4OPS and a molecular weight of 625.01 g/mol. Its IUPAC name is 2-[amino-[[[butoxy(pentyl)phosphanyl]sulfanylmethyl-octadecylamino]methyl]amino]aniline.

Molecular Properties

Compound Name2-[amino-[[[butoxy(pentyl)phosphanyl]sulfanylmethyl-octadecylamino]methyl]amino]aniline
PubChem CID145388516
Molecular FormulaC35H69N4OPS
Molecular Weight625.01 g/mol
Exact Mass624.49
IUPAC Name2-[amino-[[[butoxy(pentyl)phosphanyl]sulfanylmethyl-octadecylamino]methyl]amino]aniline
SMILESCCCCCCCCCCCCCCCCCCN(CSP(CCCCC)OCCCC)CN(N)c1ccccc1N
InChIInChI=1S/C35H69N4OPS/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-25-29-38(32-39(37)35-28-24-23-27-34(35)36)33-42-41(31-26-8-5-2)40-30-9-6-3/h23-24,27-28H,4-22,25-26,29-33,36-37H2,1-3H3
InChIKeyIDTRVYVTWFJMPS-UHFFFAOYSA-N
XLogP11.48
TPSA67.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.01
LogP ≤ 511.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[(N,2-diaminoanilino)methyl-octadecylamino]methyl]amino]aniline
CID 167065860
N-[3-[(N,2-diaminoanilino)methyl-(dibutoxyphosphinothioylsulfanylmethyl)amino]propyl]-N'-(dibutoxyphosphinothioylsulfanylmethyl)-N'-octadecylpropane-1,3-diamine
CID 167065838
2-[amino(butyl)amino]aniline;ethane
CID 143625379
2-N-nonyl-2-N-propylbenzene-1,2-diamine
CID 63532032
2-[amino(hexyl)amino]phenol
CID 175507997
2-[[octyl(propyl)amino]methyl]aniline
CID 43459961
2-[[ethyl(pentyl)amino]methyl]aniline
CID 43459376
2-octoxyaniline
CID 14747235
2-[3-[methyl(pentyl)amino]propoxy]aniline
CID 43294418
bis[4-[di(nonyl)amino]butyl] benzene-1,2-dicarboxylate
CID 139956741
bis[2-(diheptylamino)ethyl] benzene-1,2-dicarboxylate
CID 139956607
bis[2-(dihexylamino)ethyl] benzene-1,2-dicarboxylate
CID 139956457

Frequently Asked Questions

What is the IUPAC name of 2-[amino-[[[butoxy(pentyl)phosphanyl]sulfanylmethyl-octadecylamino]methyl]amino]aniline?
The IUPAC name of 2-[amino-[[[butoxy(pentyl)phosphanyl]sulfanylmethyl-octadecylamino]methyl]amino]aniline (CID 145388516) is 2-[amino-[[[butoxy(pentyl)phosphanyl]sulfanylmethyl-octadecylamino]methyl]amino]aniline.
What is the SMILES notation for 2-[amino-[[[butoxy(pentyl)phosphanyl]sulfanylmethyl-octadecylamino]methyl]amino]aniline?
The canonical SMILES for 2-[amino-[[[butoxy(pentyl)phosphanyl]sulfanylmethyl-octadecylamino]methyl]amino]aniline is CCCCCCCCCCCCCCCCCCN(CSP(CCCCC)OCCCC)CN(N)c1ccccc1N.
What is the InChIKey of 2-[amino-[[[butoxy(pentyl)phosphanyl]sulfanylmethyl-octadecylamino]methyl]amino]aniline?
The InChIKey is IDTRVYVTWFJMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H69N4OPS/c1-4-7-10-11-12-13-14-15-16-17-18-19-20-21-22-25-29-38(32-39(37)35-28-24-23-27-34(35)36)33-42-41(31-26-8-5-2)40-30-9-6-3/h23-24,27-28H,4-22,25-26,29-33,36-37H2,1-3H3.
What are the key properties of 2-[amino-[[[butoxy(pentyl)phosphanyl]sulfanylmethyl-octadecylamino]methyl]amino]aniline?
2-[amino-[[[butoxy(pentyl)phosphanyl]sulfanylmethyl-octadecylamino]methyl]amino]aniline has a molecular weight of 625.01 g/mol, XLogP of 11.48, 31 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-[[[butoxy(pentyl)phosphanyl]sulfanylmethyl-octadecylamino]methyl]amino]aniline is sourced from PubChem (CID 145388516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).