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

C11H17N3O2 — CID 115319475

IUPACN'-methyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine
SMILESCc1cc([N+](=O)[O-])ccc1N(C)CCCN
InChIInChI=1S/C11H17N3O2/c1-9-8-10(14(15)16)4-5-11(9)13(2)7-3-6-12/h4-5,8H,3,6-7,12H2,1-2H3
InChIKeyGGHJEQXXBBEVCN-UHFFFAOYSA-N
MW223.28 g/mol
LogP1.69
Rot. Bonds5

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

N'-methyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine (PubChem CID 115319475) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is N'-methyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine.

Molecular Properties

Compound NameN'-methyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine
PubChem CID115319475
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC NameN'-methyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine
SMILESCc1cc([N+](=O)[O-])ccc1N(C)CCCN
InChIInChI=1S/C11H17N3O2/c1-9-8-10(14(15)16)4-5-11(9)13(2)7-3-6-12/h4-5,8H,3,6-7,12H2,1-2H3
InChIKeyGGHJEQXXBBEVCN-UHFFFAOYSA-N
XLogP1.69
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 ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

N-(2-aminoethyl)-N,2-dimethyl-4-nitrobenzamide
CID 62682941
2-(2-methyl-4-nitrophenyl)ethanamine
CID 130050826
N-(2-methyl-4-nitrophenyl)-N-propylacetamide
CID 142884407
4-[3-aminopropyl(methyl)amino]-N-methyl-3-nitrobenzamide
CID 83000253
N-(3-aminopropyl)-N-benzyl-2-methyl-4-nitrobenzamide;hydrochloride
CID 120649298
N,2-dimethyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-nitroaniline
CID 133340497
N-(3-aminopropyl)-2-methoxy-N-methyl-4-nitrobenzamide
CID 104783869
N'-(3-chloro-2-nitrophenyl)-N'-methylpropane-1,3-diamine
CID 104839457
2-methyl-4-nitro-N,N-bis(prop-2-enyl)aniline
CID 11379268
N'-ethyl-2,2-dimethyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine
CID 79662094
2-[3-aminopropyl(methyl)amino]-5-nitropyridine-3-carbonitrile
CID 113285817
1-(3-bromopropyl)-2-methyl-4-nitrobenzene
CID 118847726

Frequently Asked Questions

What is the IUPAC name of N'-methyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine?
The IUPAC name of N'-methyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine (CID 115319475) is N'-methyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine.
What is the SMILES notation for N'-methyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine?
The canonical SMILES for N'-methyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine is Cc1cc([N+](=O)[O-])ccc1N(C)CCCN.
What is the InChIKey of N'-methyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine?
The InChIKey is GGHJEQXXBBEVCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-9-8-10(14(15)16)4-5-11(9)13(2)7-3-6-12/h4-5,8H,3,6-7,12H2,1-2H3.
What are the key properties of N'-methyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine?
N'-methyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine has a molecular weight of 223.28 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-N'-(2-methyl-4-nitrophenyl)propane-1,3-diamine is sourced from PubChem (CID 115319475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).