1-N,1-N,4-trimethyl-2-N-[2-(2-nitrophenyl)ethyl]pentane-1,2-diamine

C16H27N3O2 — CID 63063145

IUPAC1-N,1-N,4-trimethyl-2-N-[2-(2-nitrophenyl)ethyl]pentane-1,2-diamine
SMILESCC(C)CC(CN(C)C)NCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H27N3O2/c1-13(2)11-15(12-18(3)4)17-10-9-14-7-5-6-8-16(14)19(20)21/h5-8,13,15,17H,9-12H2,1-4H3
InChIKeyJSJQEARHUPESGU-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.70
Rot. Bonds9

About 1-N,1-N,4-trimethyl-2-N-[2-(2-nitrophenyl)ethyl]pentane-1,2-diamine

1-N,1-N,4-trimethyl-2-N-[2-(2-nitrophenyl)ethyl]pentane-1,2-diamine (PubChem CID 63063145) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 1-N,1-N,4-trimethyl-2-N-[2-(2-nitrophenyl)ethyl]pentane-1,2-diamine.

Molecular Properties

Compound Name1-N,1-N,4-trimethyl-2-N-[2-(2-nitrophenyl)ethyl]pentane-1,2-diamine
PubChem CID63063145
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name1-N,1-N,4-trimethyl-2-N-[2-(2-nitrophenyl)ethyl]pentane-1,2-diamine
SMILESCC(C)CC(CN(C)C)NCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H27N3O2/c1-13(2)11-15(12-18(3)4)17-10-9-14-7-5-6-8-16(14)19(20)21/h5-8,13,15,17H,9-12H2,1-4H3
InChIKeyJSJQEARHUPESGU-UHFFFAOYSA-N
XLogP2.70
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[2-(2-nitrophenyl)ethylamino]pentan-1-ol
CID 63062794
N-[2-(2-nitrophenyl)ethyl]pentan-3-amine
CID 55145860
3-methyl-N-[2-(2-nitrophenyl)ethyl]butan-2-amine
CID 63062789
1-N,1-N-diethyl-2-N-[2-(2-nitrophenyl)ethyl]propane-1,2-diamine
CID 63063149
2-N-[(4-bromo-2-nitrophenyl)methyl]-1-N,1-N,4-trimethylpentane-1,2-diamine
CID 114381198
1,1-dimethyl-2-[2-(2-nitrophenyl)ethyl]hydrazine
CID 83014156
(1S)-1-(4-methylphenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine
CID 81349422
1-(4-fluorophenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine
CID 63062284
(1R)-1-(4-bromophenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine
CID 81356224
N,3-diethyl-5-(2-nitrophenyl)pentan-2-amine
CID 55219961
4-methyl-1-[(2-nitrophenyl)methylamino]pentan-2-ol
CID 103637396
(2S)-2-amino-N-[2-(2-nitrophenyl)ethyl]propanamide;hydrochloride
CID 119334599

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,4-trimethyl-2-N-[2-(2-nitrophenyl)ethyl]pentane-1,2-diamine?
The IUPAC name of 1-N,1-N,4-trimethyl-2-N-[2-(2-nitrophenyl)ethyl]pentane-1,2-diamine (CID 63063145) is 1-N,1-N,4-trimethyl-2-N-[2-(2-nitrophenyl)ethyl]pentane-1,2-diamine.
What is the SMILES notation for 1-N,1-N,4-trimethyl-2-N-[2-(2-nitrophenyl)ethyl]pentane-1,2-diamine?
The canonical SMILES for 1-N,1-N,4-trimethyl-2-N-[2-(2-nitrophenyl)ethyl]pentane-1,2-diamine is CC(C)CC(CN(C)C)NCCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-N,1-N,4-trimethyl-2-N-[2-(2-nitrophenyl)ethyl]pentane-1,2-diamine?
The InChIKey is JSJQEARHUPESGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-13(2)11-15(12-18(3)4)17-10-9-14-7-5-6-8-16(14)19(20)21/h5-8,13,15,17H,9-12H2,1-4H3.
What are the key properties of 1-N,1-N,4-trimethyl-2-N-[2-(2-nitrophenyl)ethyl]pentane-1,2-diamine?
1-N,1-N,4-trimethyl-2-N-[2-(2-nitrophenyl)ethyl]pentane-1,2-diamine has a molecular weight of 293.41 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N,4-trimethyl-2-N-[2-(2-nitrophenyl)ethyl]pentane-1,2-diamine is sourced from PubChem (CID 63063145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).