2-N,2-N,3-trimethyl-1-N-[1-(3-nitrophenyl)propyl]butane-1,2-diamine

C16H27N3O2 — CID 43246265

IUPAC2-N,2-N,3-trimethyl-1-N-[1-(3-nitrophenyl)propyl]butane-1,2-diamine
SMILESCCC(NCC(C(C)C)N(C)C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H27N3O2/c1-6-15(17-11-16(12(2)3)18(4)5)13-8-7-9-14(10-13)19(20)21/h7-10,12,15-17H,6,11H2,1-5H3
InChIKeyJTRYCLKULPUNPM-UHFFFAOYSA-N
MW293.41 g/mol
LogP3.22
Rot. Bonds8

About 2-N,2-N,3-trimethyl-1-N-[1-(3-nitrophenyl)propyl]butane-1,2-diamine

2-N,2-N,3-trimethyl-1-N-[1-(3-nitrophenyl)propyl]butane-1,2-diamine (PubChem CID 43246265) has the molecular formula C16H27N3O2 and a molecular weight of 293.41 g/mol. Its IUPAC name is 2-N,2-N,3-trimethyl-1-N-[1-(3-nitrophenyl)propyl]butane-1,2-diamine.

Molecular Properties

Compound Name2-N,2-N,3-trimethyl-1-N-[1-(3-nitrophenyl)propyl]butane-1,2-diamine
PubChem CID43246265
Molecular FormulaC16H27N3O2
Molecular Weight293.41 g/mol
Exact Mass293.21
IUPAC Name2-N,2-N,3-trimethyl-1-N-[1-(3-nitrophenyl)propyl]butane-1,2-diamine
SMILESCCC(NCC(C(C)C)N(C)C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H27N3O2/c1-6-15(17-11-16(12(2)3)18(4)5)13-8-7-9-14(10-13)19(20)21/h7-10,12,15-17H,6,11H2,1-5H3
InChIKeyJTRYCLKULPUNPM-UHFFFAOYSA-N
XLogP3.22
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 53.22
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

2-N,2-N,3-trimethyl-1-N-[1-(3-nitrophenyl)ethyl]butane-1,2-diamine
CID 43205589
N'-methyl-N-[1-(3-nitrophenyl)propyl]-N'-propan-2-ylethane-1,2-diamine
CID 62635214
4-methyl-1-[1-(3-nitrophenyl)propylamino]pentan-2-ol
CID 103779754
N'-ethyl-N'-methyl-N-[1-(3-nitrophenyl)propyl]ethane-1,2-diamine
CID 62635178
1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)propan-1-amine
CID 115902068
N-[(2,2-dimethylcyclopropyl)methyl]-1-(3-nitrophenyl)propan-1-amine
CID 103902179
4-[[1-(3-nitrophenyl)propylamino]methyl]cyclohexan-1-ol
CID 106127516
N-(2-methylpropoxy)-1-(3-nitrophenyl)propan-1-amine
CID 82709613
5-[1-(3-nitrophenyl)propylamino]pentan-2-ol
CID 107270181
1-[1-(3-nitrophenyl)propylamino]pentan-3-ol
CID 115729189
2-N,2-N,3-trimethyl-1-N-[1-(4-nitrophenyl)ethyl]butane-1,2-diamine
CID 43297383
2-[1-(3-nitrophenyl)propylamino]propane-1,3-diol
CID 65315335

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N,3-trimethyl-1-N-[1-(3-nitrophenyl)propyl]butane-1,2-diamine?
The IUPAC name of 2-N,2-N,3-trimethyl-1-N-[1-(3-nitrophenyl)propyl]butane-1,2-diamine (CID 43246265) is 2-N,2-N,3-trimethyl-1-N-[1-(3-nitrophenyl)propyl]butane-1,2-diamine.
What is the SMILES notation for 2-N,2-N,3-trimethyl-1-N-[1-(3-nitrophenyl)propyl]butane-1,2-diamine?
The canonical SMILES for 2-N,2-N,3-trimethyl-1-N-[1-(3-nitrophenyl)propyl]butane-1,2-diamine is CCC(NCC(C(C)C)N(C)C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-N,2-N,3-trimethyl-1-N-[1-(3-nitrophenyl)propyl]butane-1,2-diamine?
The InChIKey is JTRYCLKULPUNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O2/c1-6-15(17-11-16(12(2)3)18(4)5)13-8-7-9-14(10-13)19(20)21/h7-10,12,15-17H,6,11H2,1-5H3.
What are the key properties of 2-N,2-N,3-trimethyl-1-N-[1-(3-nitrophenyl)propyl]butane-1,2-diamine?
2-N,2-N,3-trimethyl-1-N-[1-(3-nitrophenyl)propyl]butane-1,2-diamine has a molecular weight of 293.41 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N,3-trimethyl-1-N-[1-(3-nitrophenyl)propyl]butane-1,2-diamine is sourced from PubChem (CID 43246265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).