2-methyl-4-[[6-[(3-nitrophenyl)methylamino]hexylamino]methyl]phenol

C21H29N3O3 — CID 44534644

IUPAC2-methyl-4-[[6-[(3-nitrophenyl)methylamino]hexylamino]methyl]phenol
SMILESCc1cc(CNCCCCCCNCc2cccc([N+](=O)[O-])c2)ccc1O
InChIInChI=1S/C21H29N3O3/c1-17-13-19(9-10-21(17)25)16-23-12-5-3-2-4-11-22-15-18-7-6-8-20(14-18)24(26)27/h6-10,13-14,22-23,25H,2-5,11-12,15-16H2,1H3
InChIKeyKFRSBEWPBCTJBU-UHFFFAOYSA-N
MW371.48 g/mol
LogP4.05
Rot. Bonds12

About 2-methyl-4-[[6-[(3-nitrophenyl)methylamino]hexylamino]methyl]phenol

2-methyl-4-[[6-[(3-nitrophenyl)methylamino]hexylamino]methyl]phenol (PubChem CID 44534644) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is 2-methyl-4-[[6-[(3-nitrophenyl)methylamino]hexylamino]methyl]phenol.

Molecular Properties

Compound Name2-methyl-4-[[6-[(3-nitrophenyl)methylamino]hexylamino]methyl]phenol
PubChem CID44534644
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Name2-methyl-4-[[6-[(3-nitrophenyl)methylamino]hexylamino]methyl]phenol
SMILESCc1cc(CNCCCCCCNCc2cccc([N+](=O)[O-])c2)ccc1O
InChIInChI=1S/C21H29N3O3/c1-17-13-19(9-10-21(17)25)16-23-12-5-3-2-4-11-22-15-18-7-6-8-20(14-18)24(26)27/h6-10,13-14,22-23,25H,2-5,11-12,15-16H2,1H3
InChIKeyKFRSBEWPBCTJBU-UHFFFAOYSA-N
XLogP4.05
TPSA87.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 54.05
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-[[5-[(3-nitrophenyl)methylamino]pentylamino]methyl]phenol
CID 44534641
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-[[6-[(3-nitrophenyl)methylamino]hexylamino]methyl]phenol?
The IUPAC name of 2-methyl-4-[[6-[(3-nitrophenyl)methylamino]hexylamino]methyl]phenol (CID 44534644) is 2-methyl-4-[[6-[(3-nitrophenyl)methylamino]hexylamino]methyl]phenol.
What is the SMILES notation for 2-methyl-4-[[6-[(3-nitrophenyl)methylamino]hexylamino]methyl]phenol?
The canonical SMILES for 2-methyl-4-[[6-[(3-nitrophenyl)methylamino]hexylamino]methyl]phenol is Cc1cc(CNCCCCCCNCc2cccc([N+](=O)[O-])c2)ccc1O.
What is the InChIKey of 2-methyl-4-[[6-[(3-nitrophenyl)methylamino]hexylamino]methyl]phenol?
The InChIKey is KFRSBEWPBCTJBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-17-13-19(9-10-21(17)25)16-23-12-5-3-2-4-11-22-15-18-7-6-8-20(14-18)24(26)27/h6-10,13-14,22-23,25H,2-5,11-12,15-16H2,1H3.
What are the key properties of 2-methyl-4-[[6-[(3-nitrophenyl)methylamino]hexylamino]methyl]phenol?
2-methyl-4-[[6-[(3-nitrophenyl)methylamino]hexylamino]methyl]phenol has a molecular weight of 371.48 g/mol, XLogP of 4.05, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[6-[(3-nitrophenyl)methylamino]hexylamino]methyl]phenol is sourced from PubChem (CID 44534644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).