1-N,1-N-dimethyl-3-N-(2-methyl-5-nitrophenyl)butane-1,3-diamine

C13H21N3O2 — CID 62589216

IUPAC1-N,1-N-dimethyl-3-N-(2-methyl-5-nitrophenyl)butane-1,3-diamine
SMILESCc1ccc([N+](=O)[O-])cc1NC(C)CCN(C)C
InChIInChI=1S/C13H21N3O2/c1-10-5-6-12(16(17)18)9-13(10)14-11(2)7-8-15(3)4/h5-6,9,11,14H,7-8H2,1-4H3
InChIKeyUVAZLBDMXSOPGT-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.66
Rot. Bonds6

About 1-N,1-N-dimethyl-3-N-(2-methyl-5-nitrophenyl)butane-1,3-diamine

1-N,1-N-dimethyl-3-N-(2-methyl-5-nitrophenyl)butane-1,3-diamine (PubChem CID 62589216) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-N,1-N-dimethyl-3-N-(2-methyl-5-nitrophenyl)butane-1,3-diamine.

Molecular Properties

Compound Name1-N,1-N-dimethyl-3-N-(2-methyl-5-nitrophenyl)butane-1,3-diamine
PubChem CID62589216
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name1-N,1-N-dimethyl-3-N-(2-methyl-5-nitrophenyl)butane-1,3-diamine
SMILESCc1ccc([N+](=O)[O-])cc1NC(C)CCN(C)C
InChIInChI=1S/C13H21N3O2/c1-10-5-6-12(16(17)18)9-13(10)14-11(2)7-8-15(3)4/h5-6,9,11,14H,7-8H2,1-4H3
InChIKeyUVAZLBDMXSOPGT-UHFFFAOYSA-N
XLogP2.66
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.66
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

1-N,1-N,3-trimethyl-2-N-(2-methyl-5-nitrophenyl)butane-1,2-diamine
CID 55091839
2-[4-(dimethylamino)butan-2-ylamino]-5-nitropyridine-3-carbonitrile
CID 55037209
1-N,1-N-dimethyl-3-N-(2-methyl-8-nitroquinolin-4-yl)butane-1,3-diamine
CID 133436966
N-hexan-2-yl-2-methyl-4-nitroaniline
CID 43785860
2-methyl-N-[1-(1-methylcyclopropyl)ethyl]-5-nitroaniline
CID 43718517
3-N-[4-(dimethylamino)butan-2-yl]-5-nitrobenzene-1,3-diamine
CID 80807015
3-N-(3-hydrazinyl-2-nitrophenyl)-1-N,1-N-dimethylbutane-1,3-diamine
CID 80904449
N-ethyl-2-(2-methyl-5-nitroanilino)propanamide
CID 55023374
2-[1-(2-methyl-5-nitroanilino)ethyl]benzene-1,3-diol
CID 107710663
2-methyl-N-(3-methylsulfanylbutyl)-5-nitroaniline
CID 113494064
(2-methyl-5-nitrophenyl)hydrazine
CID 3918674
2-methoxy-5-nitro-N-pentan-2-ylaniline
CID 43717779

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N-dimethyl-3-N-(2-methyl-5-nitrophenyl)butane-1,3-diamine?
The IUPAC name of 1-N,1-N-dimethyl-3-N-(2-methyl-5-nitrophenyl)butane-1,3-diamine (CID 62589216) is 1-N,1-N-dimethyl-3-N-(2-methyl-5-nitrophenyl)butane-1,3-diamine.
What is the SMILES notation for 1-N,1-N-dimethyl-3-N-(2-methyl-5-nitrophenyl)butane-1,3-diamine?
The canonical SMILES for 1-N,1-N-dimethyl-3-N-(2-methyl-5-nitrophenyl)butane-1,3-diamine is Cc1ccc([N+](=O)[O-])cc1NC(C)CCN(C)C.
What is the InChIKey of 1-N,1-N-dimethyl-3-N-(2-methyl-5-nitrophenyl)butane-1,3-diamine?
The InChIKey is UVAZLBDMXSOPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-10-5-6-12(16(17)18)9-13(10)14-11(2)7-8-15(3)4/h5-6,9,11,14H,7-8H2,1-4H3.
What are the key properties of 1-N,1-N-dimethyl-3-N-(2-methyl-5-nitrophenyl)butane-1,3-diamine?
1-N,1-N-dimethyl-3-N-(2-methyl-5-nitrophenyl)butane-1,3-diamine has a molecular weight of 251.33 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N-dimethyl-3-N-(2-methyl-5-nitrophenyl)butane-1,3-diamine is sourced from PubChem (CID 62589216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).