4-[2-[1-(3-nitro-4-phenylmethoxyphenyl)pentylamino]ethyl]aniline

C26H31N3O3 — CID 70411446

IUPAC4-[2-[1-(3-nitro-4-phenylmethoxyphenyl)pentylamino]ethyl]aniline
SMILESCCCCC(NCCc1ccc(N)cc1)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H31N3O3/c1-2-3-9-24(28-17-16-20-10-13-23(27)14-11-20)22-12-15-26(25(18-22)29(30)31)32-19-21-7-5-4-6-8-21/h4-8,10-15,18,24,28H,2-3,9,16-17,19,27H2,1H3
InChIKeyHVNZPOVUOJEHHI-UHFFFAOYSA-N
MW433.55 g/mol
LogP5.82
Rot. Bonds12

About 4-[2-[1-(3-nitro-4-phenylmethoxyphenyl)pentylamino]ethyl]aniline

4-[2-[1-(3-nitro-4-phenylmethoxyphenyl)pentylamino]ethyl]aniline (PubChem CID 70411446) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is 4-[2-[1-(3-nitro-4-phenylmethoxyphenyl)pentylamino]ethyl]aniline.

Molecular Properties

Compound Name4-[2-[1-(3-nitro-4-phenylmethoxyphenyl)pentylamino]ethyl]aniline
PubChem CID70411446
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Name4-[2-[1-(3-nitro-4-phenylmethoxyphenyl)pentylamino]ethyl]aniline
SMILESCCCCC(NCCc1ccc(N)cc1)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C26H31N3O3/c1-2-3-9-24(28-17-16-20-10-13-23(27)14-11-20)22-12-15-26(25(18-22)29(30)31)32-19-21-7-5-4-6-8-21/h4-8,10-15,18,24,28H,2-3,9,16-17,19,27H2,1H3
InChIKeyHVNZPOVUOJEHHI-UHFFFAOYSA-N
XLogP5.82
TPSA90.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[1-(2-phenylethylamino)pentyl]-2-phenylmethoxyaniline
CID 70412352
N-[5-[1-(2-phenylethylamino)pentyl]-2-phenylmethoxyphenyl]acetamide
CID 70412672
4-ethyl-2-nitro-1-phenylmethoxybenzene;N-propylbutan-1-amine
CID 70392196
(3-nitro-4-phenylmethoxyphenyl)methanamine
CID 43319706
(2R)-2-[benzyl-[2,2-bis(4-aminophenyl)ethyl]amino]-2-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 70142917
2-(3-nitro-4-phenylmethoxyphenyl)-N-[2-(4-phenylmethoxy-2-propylphenyl)ethyl]ethanamine
CID 54125663
N-[3-[1-[2-(4-phenylmethoxyphenyl)ethylamino]hexyl]phenyl]acetamide
CID 70412384
N-[(3-nitro-4-phenylmethoxyphenyl)methyl]-1-phenylmethanamine
CID 69126091
butan-2-yl-[2-(3-nitro-4-phenylmethoxyphenyl)ethyl]-dipropylazanium
CID 70392929
(2R)-2-bromo-2-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 70144618
2-chloro-1-(3-nitro-4-phenylmethoxyphenyl)ethanol
CID 23434718
2-nitro-4-oct-1-ynyl-1-phenylmethoxybenzene
CID 66988863

Frequently Asked Questions

What is the IUPAC name of 4-[2-[1-(3-nitro-4-phenylmethoxyphenyl)pentylamino]ethyl]aniline?
The IUPAC name of 4-[2-[1-(3-nitro-4-phenylmethoxyphenyl)pentylamino]ethyl]aniline (CID 70411446) is 4-[2-[1-(3-nitro-4-phenylmethoxyphenyl)pentylamino]ethyl]aniline.
What is the SMILES notation for 4-[2-[1-(3-nitro-4-phenylmethoxyphenyl)pentylamino]ethyl]aniline?
The canonical SMILES for 4-[2-[1-(3-nitro-4-phenylmethoxyphenyl)pentylamino]ethyl]aniline is CCCCC(NCCc1ccc(N)cc1)c1ccc(OCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[2-[1-(3-nitro-4-phenylmethoxyphenyl)pentylamino]ethyl]aniline?
The InChIKey is HVNZPOVUOJEHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-2-3-9-24(28-17-16-20-10-13-23(27)14-11-20)22-12-15-26(25(18-22)29(30)31)32-19-21-7-5-4-6-8-21/h4-8,10-15,18,24,28H,2-3,9,16-17,19,27H2,1H3.
What are the key properties of 4-[2-[1-(3-nitro-4-phenylmethoxyphenyl)pentylamino]ethyl]aniline?
4-[2-[1-(3-nitro-4-phenylmethoxyphenyl)pentylamino]ethyl]aniline has a molecular weight of 433.55 g/mol, XLogP of 5.82, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[1-(3-nitro-4-phenylmethoxyphenyl)pentylamino]ethyl]aniline is sourced from PubChem (CID 70411446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).