2-N,2-N-dimethyl-3-(4-nitrophenyl)propane-1,2-diamine

C11H17N3O2 — CID 152755042

IUPAC2-N,2-N-dimethyl-3-(4-nitrophenyl)propane-1,2-diamine
SMILESCN(C)C(CN)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H17N3O2/c1-13(2)11(8-12)7-9-3-5-10(6-4-9)14(15)16/h3-6,11H,7-8,12H2,1-2H3
InChIKeyYZVKARFDGKALHV-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.03
Rot. Bonds5

About 2-N,2-N-dimethyl-3-(4-nitrophenyl)propane-1,2-diamine

2-N,2-N-dimethyl-3-(4-nitrophenyl)propane-1,2-diamine (PubChem CID 152755042) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 2-N,2-N-dimethyl-3-(4-nitrophenyl)propane-1,2-diamine.

Molecular Properties

Compound Name2-N,2-N-dimethyl-3-(4-nitrophenyl)propane-1,2-diamine
PubChem CID152755042
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name2-N,2-N-dimethyl-3-(4-nitrophenyl)propane-1,2-diamine
SMILESCN(C)C(CN)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H17N3O2/c1-13(2)11(8-12)7-9-3-5-10(6-4-9)14(15)16/h3-6,11H,7-8,12H2,1-2H3
InChIKeyYZVKARFDGKALHV-UHFFFAOYSA-N
XLogP1.03
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 51.03
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

(2R)-2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 97000933
2-methyl-3-(4-nitrophenyl)propan-1-amine
CID 83637269
1-chloro-2-(4-nitrophenyl)ethanamine
CID 70573232
N,N-dimethyl-2-(4-nitrophenyl)-1-phenylethanamine
CID 3028333
1-nitro-2-(4-nitrophenyl)ethanamine
CID 87584339
N-methyl-1-(4-nitrophenyl)-N-prop-2-ynylpropan-2-amine;hydrochloride
CID 71751047
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011
N-[1-amino-3-(4-nitrophenyl)propan-2-yl]-4-methylbenzenesulfonamide
CID 56849821
2-N,2-N,4-trimethyl-1-N-[(4-nitrophenyl)methyl]pentane-1,2-diamine
CID 43207961
2-(dimethylamino)-3-(4-nitrophenyl)-1-phenylpropan-1-one
CID 12727858
1-[(2R)-2-(chloromethyl)-3,3-dimethylbutyl]-4-nitrobenzene
CID 67989574
(1R)-1,2-bis(4-nitrophenyl)ethanol
CID 7046140

Frequently Asked Questions

What is the IUPAC name of 2-N,2-N-dimethyl-3-(4-nitrophenyl)propane-1,2-diamine?
The IUPAC name of 2-N,2-N-dimethyl-3-(4-nitrophenyl)propane-1,2-diamine (CID 152755042) is 2-N,2-N-dimethyl-3-(4-nitrophenyl)propane-1,2-diamine.
What is the SMILES notation for 2-N,2-N-dimethyl-3-(4-nitrophenyl)propane-1,2-diamine?
The canonical SMILES for 2-N,2-N-dimethyl-3-(4-nitrophenyl)propane-1,2-diamine is CN(C)C(CN)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-N,2-N-dimethyl-3-(4-nitrophenyl)propane-1,2-diamine?
The InChIKey is YZVKARFDGKALHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-13(2)11(8-12)7-9-3-5-10(6-4-9)14(15)16/h3-6,11H,7-8,12H2,1-2H3.
What are the key properties of 2-N,2-N-dimethyl-3-(4-nitrophenyl)propane-1,2-diamine?
2-N,2-N-dimethyl-3-(4-nitrophenyl)propane-1,2-diamine has a molecular weight of 223.28 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,2-N-dimethyl-3-(4-nitrophenyl)propane-1,2-diamine is sourced from PubChem (CID 152755042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).