3-N-methyl-1-N-(3-methyl-2-nitrophenyl)-5-phenylmethoxypentane-1,3-diamine

C20H27N3O3 — CID 172732835

IUPAC3-N-methyl-1-N-(3-methyl-2-nitrophenyl)-5-phenylmethoxypentane-1,3-diamine
SMILESCNC(CCNc1cccc(C)c1[N+](=O)[O-])CCOCc1ccccc1
InChIInChI=1S/C20H27N3O3/c1-16-7-6-10-19(20(16)23(24)25)22-13-11-18(21-2)12-14-26-15-17-8-4-3-5-9-17/h3-10,18,21-22H,11-15H2,1-2H3
InChIKeyIAISXKPMNBGJSZ-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.90
Rot. Bonds11

About 3-N-methyl-1-N-(3-methyl-2-nitrophenyl)-5-phenylmethoxypentane-1,3-diamine

3-N-methyl-1-N-(3-methyl-2-nitrophenyl)-5-phenylmethoxypentane-1,3-diamine (PubChem CID 172732835) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 3-N-methyl-1-N-(3-methyl-2-nitrophenyl)-5-phenylmethoxypentane-1,3-diamine.

Molecular Properties

Compound Name3-N-methyl-1-N-(3-methyl-2-nitrophenyl)-5-phenylmethoxypentane-1,3-diamine
PubChem CID172732835
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name3-N-methyl-1-N-(3-methyl-2-nitrophenyl)-5-phenylmethoxypentane-1,3-diamine
SMILESCNC(CCNc1cccc(C)c1[N+](=O)[O-])CCOCc1ccccc1
InChIInChI=1S/C20H27N3O3/c1-16-7-6-10-19(20(16)23(24)25)22-13-11-18(21-2)12-14-26-15-17-8-4-3-5-9-17/h3-10,18,21-22H,11-15H2,1-2H3
InChIKeyIAISXKPMNBGJSZ-UHFFFAOYSA-N
XLogP3.90
TPSA76.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.90
H-Bond Donors ≤ 52
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

3-methyl-2-nitro-N-(2-phenoxyethyl)aniline
CID 102604997
1-(3-methyl-2-nitroanilino)pentan-3-ol
CID 102605253
N-(3-methyl-2-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 102604988
4-bromo-3-methyl-2-nitro-N-[3-(2-phenylmethoxyethoxy)propyl]aniline
CID 156839618
N-(2-cyclopropylethyl)-3-methyl-2-nitroaniline
CID 102605217
3-methyl-2-nitro-N-(2-thiophen-3-ylethyl)aniline
CID 102605049
1-methyl-2-nitro-3-phenylmethoxybenzene
CID 3344187
N-(2,2-dimethylpropyl)-3-methyl-2-nitroaniline
CID 102605102
N-[(1-methoxycyclobutyl)methyl]-3-methyl-2-nitroaniline
CID 102605283
1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine
CID 80785885
1,1-difluoro-3-(3-methyl-2-nitroanilino)propan-2-ol
CID 114093804
2-N,2-N-dimethyl-1-N-(3-methyl-2-nitrophenyl)propane-1,2-diamine
CID 102809456

Frequently Asked Questions

What is the IUPAC name of 3-N-methyl-1-N-(3-methyl-2-nitrophenyl)-5-phenylmethoxypentane-1,3-diamine?
The IUPAC name of 3-N-methyl-1-N-(3-methyl-2-nitrophenyl)-5-phenylmethoxypentane-1,3-diamine (CID 172732835) is 3-N-methyl-1-N-(3-methyl-2-nitrophenyl)-5-phenylmethoxypentane-1,3-diamine.
What is the SMILES notation for 3-N-methyl-1-N-(3-methyl-2-nitrophenyl)-5-phenylmethoxypentane-1,3-diamine?
The canonical SMILES for 3-N-methyl-1-N-(3-methyl-2-nitrophenyl)-5-phenylmethoxypentane-1,3-diamine is CNC(CCNc1cccc(C)c1[N+](=O)[O-])CCOCc1ccccc1.
What is the InChIKey of 3-N-methyl-1-N-(3-methyl-2-nitrophenyl)-5-phenylmethoxypentane-1,3-diamine?
The InChIKey is IAISXKPMNBGJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c1-16-7-6-10-19(20(16)23(24)25)22-13-11-18(21-2)12-14-26-15-17-8-4-3-5-9-17/h3-10,18,21-22H,11-15H2,1-2H3.
What are the key properties of 3-N-methyl-1-N-(3-methyl-2-nitrophenyl)-5-phenylmethoxypentane-1,3-diamine?
3-N-methyl-1-N-(3-methyl-2-nitrophenyl)-5-phenylmethoxypentane-1,3-diamine has a molecular weight of 357.45 g/mol, XLogP of 3.90, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-methyl-1-N-(3-methyl-2-nitrophenyl)-5-phenylmethoxypentane-1,3-diamine is sourced from PubChem (CID 172732835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).