2-methyl-4-[[5-[(3-nitrophenyl)methylamino]pentylamino]methyl]phenol

C20H27N3O3 — CID 44534641

IUPAC2-methyl-4-[[5-[(3-nitrophenyl)methylamino]pentylamino]methyl]phenol
SMILESCc1cc(CNCCCCCNCc2cccc([N+](=O)[O-])c2)ccc1O
InChIInChI=1S/C20H27N3O3/c1-16-12-18(8-9-20(16)24)15-22-11-4-2-3-10-21-14-17-6-5-7-19(13-17)23(25)26/h5-9,12-13,21-22,24H,2-4,10-11,14-15H2,1H3
InChIKeyHOWTVXFDQYAGPZ-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.66
Rot. Bonds11

About 2-methyl-4-[[5-[(3-nitrophenyl)methylamino]pentylamino]methyl]phenol

2-methyl-4-[[5-[(3-nitrophenyl)methylamino]pentylamino]methyl]phenol (PubChem CID 44534641) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 2-methyl-4-[[5-[(3-nitrophenyl)methylamino]pentylamino]methyl]phenol.

Molecular Properties

Compound Name2-methyl-4-[[5-[(3-nitrophenyl)methylamino]pentylamino]methyl]phenol
PubChem CID44534641
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name2-methyl-4-[[5-[(3-nitrophenyl)methylamino]pentylamino]methyl]phenol
SMILESCc1cc(CNCCCCCNCc2cccc([N+](=O)[O-])c2)ccc1O
InChIInChI=1S/C20H27N3O3/c1-16-12-18(8-9-20(16)24)15-22-11-4-2-3-10-21-14-17-6-5-7-19(13-17)23(25)26/h5-9,12-13,21-22,24H,2-4,10-11,14-15H2,1H3
InChIKeyHOWTVXFDQYAGPZ-UHFFFAOYSA-N
XLogP3.66
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-((Ethylamino)methyl)-4-nitrophenol
CID 94665
2-Methyl-4-[[6-[(3-nitrophenyl)methylamino]hexylamino]methyl]phenol
CID 44534644
2-Methyl-4-[[7-[(3-nitrophenyl)methylamino]heptylamino]methyl]phenol
CID 44534647
4-[[4-[[(3-Nitrophenyl)methylamino]methyl]piperidin-1-yl]methyl]phenol;2,2,2-trifluoroacetic acid
CID 44535807
2-[[4-[(2R)-2-[methyl(prop-2-ynyl)amino]propyl]anilino]methyl]-4-nitrophenol
CID 122179926
4-Dimethylamino-2-{[2-(4-nitro-phenyl)-ethylamino]-methyl}-phenol
CID 11483880
2-[(2-Tert-butylanilino)methyl]-4-nitrophenol
CID 142621780
2-[(4-Nitroanilino)methyl]phenol
CID 292088
2-(Anilinomethyl)-4-nitrophenol
CID 13082708
4-[(4-Nitroanilino)methyl]phenol
CID 43226460
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-N-[2-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethyl]prop-2-enamide
CID 145989399
2-[(Cyclohexylamino)methyl]-4-nitrophenol
CID 264012

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[5-[(3-nitrophenyl)methylamino]pentylamino]methyl]phenol?
The IUPAC name of 2-methyl-4-[[5-[(3-nitrophenyl)methylamino]pentylamino]methyl]phenol (CID 44534641) is 2-methyl-4-[[5-[(3-nitrophenyl)methylamino]pentylamino]methyl]phenol.
What is the SMILES notation for 2-methyl-4-[[5-[(3-nitrophenyl)methylamino]pentylamino]methyl]phenol?
The canonical SMILES for 2-methyl-4-[[5-[(3-nitrophenyl)methylamino]pentylamino]methyl]phenol is Cc1cc(CNCCCCCNCc2cccc([N+](=O)[O-])c2)ccc1O.
What is the InChIKey of 2-methyl-4-[[5-[(3-nitrophenyl)methylamino]pentylamino]methyl]phenol?
The InChIKey is HOWTVXFDQYAGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-16-12-18(8-9-20(16)24)15-22-11-4-2-3-10-21-14-17-6-5-7-19(13-17)23(25)26/h5-9,12-13,21-22,24H,2-4,10-11,14-15H2,1H3.
What are the key properties of 2-methyl-4-[[5-[(3-nitrophenyl)methylamino]pentylamino]methyl]phenol?
2-methyl-4-[[5-[(3-nitrophenyl)methylamino]pentylamino]methyl]phenol has a molecular weight of 357.45 g/mol, XLogP of 3.66, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[5-[(3-nitrophenyl)methylamino]pentylamino]methyl]phenol is sourced from PubChem (CID 44534641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).