N',N'-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine

C13H21N3O2 — CID 43180684

IUPACN',N'-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
SMILESCC(NCCCN(C)C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H21N3O2/c1-11(14-8-5-9-15(2)3)12-6-4-7-13(10-12)16(17)18/h4,6-7,10-11,14H,5,8-9H2,1-3H3
InChIKeyRSDKVUUPOHQHDF-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.20
Rot. Bonds7

About N',N'-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine

N',N'-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine (PubChem CID 43180684) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is N',N'-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
PubChem CID43180684
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC NameN',N'-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
SMILESCC(NCCCN(C)C)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H21N3O2/c1-11(14-8-5-9-15(2)3)12-6-4-7-13(10-12)16(17)18/h4,6-7,10-11,14H,5,8-9H2,1-3H3
InChIKeyRSDKVUUPOHQHDF-UHFFFAOYSA-N
XLogP2.20
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze N',N'-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N'-methyl-N-[1-(3-nitrophenyl)ethyl]-N'-propan-2-ylpropane-1,3-diamine
CID 103716757
N-[1-(3-nitrophenyl)ethyl]butan-1-amine
CID 43180605
2-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007
N-[1-(3-nitrophenyl)ethyl]pent-4-yn-1-amine
CID 113247041
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661
3-methylsulfinyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
CID 115668079
3-methylsulfonyl-N-[1-(3-nitrophenyl)ethyl]propan-1-amine
CID 54904526
1-(3-nitrophenyl)-N-(2-propan-2-yloxyethyl)ethanamine
CID 115900293
4-[1-(3-nitrophenyl)ethylamino]butan-2-ol
CID 64912592
N',N'-dimethyl-N-[(1S)-1-(3-methylphenyl)ethyl]propane-1,3-diamine
CID 103993772
3-[1-(3-nitrophenyl)ethylamino]propanenitrile
CID 43183235

Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine?
The IUPAC name of N',N'-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine (CID 43180684) is N',N'-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine.
What is the SMILES notation for N',N'-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine?
The canonical SMILES for N',N'-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine is CC(NCCCN(C)C)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N',N'-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine?
The InChIKey is RSDKVUUPOHQHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-11(14-8-5-9-15(2)3)12-6-4-7-13(10-12)16(17)18/h4,6-7,10-11,14H,5,8-9H2,1-3H3.
What are the key properties of N',N'-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine?
N',N'-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine has a molecular weight of 251.33 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine is sourced from PubChem (CID 43180684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).