1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-nitrobenzene-1,2-diamine

C14H22N4O2 — CID 107163006

IUPAC1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-nitrobenzene-1,2-diamine
SMILESCN1CCC(C)(CNc2ccc([N+](=O)[O-])cc2N)CC1
InChIInChI=1S/C14H22N4O2/c1-14(5-7-17(2)8-6-14)10-16-13-4-3-11(18(19)20)9-12(13)15/h3-4,9,16H,5-8,10,15H2,1-2H3
InChIKeyLNPMJOUISGXFDA-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.32
Rot. Bonds4

About 1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-nitrobenzene-1,2-diamine

1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-nitrobenzene-1,2-diamine (PubChem CID 107163006) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-nitrobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-nitrobenzene-1,2-diamine
PubChem CID107163006
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-nitrobenzene-1,2-diamine
SMILESCN1CCC(C)(CNc2ccc([N+](=O)[O-])cc2N)CC1
InChIInChI=1S/C14H22N4O2/c1-14(5-7-17(2)8-6-14)10-16-13-4-3-11(18(19)20)9-12(13)15/h3-4,9,16H,5-8,10,15H2,1-2H3
InChIKeyLNPMJOUISGXFDA-UHFFFAOYSA-N
XLogP2.32
TPSA84.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

3-amino-4-[(1,4-dimethylpiperidin-4-yl)methylamino]benzenesulfonamide
CID 107163046
1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methylsulfonylbenzene-1,2-diamine
CID 107162990
N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-methoxy-2-nitroaniline
CID 103989943
N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline
CID 103989902
4,5-dichloro-2-N-[(1,4-dimethylpiperidin-4-yl)methyl]benzene-1,2-diamine
CID 107163015
3-[(2-amino-4-nitroanilino)methyl]oxolan-3-ol
CID 106099393
N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitropyridin-3-amine
CID 103989960
3-chloro-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline
CID 107164334
2-bromo-N-[(1-methylcyclopentyl)methyl]-4-nitroaniline
CID 63829766
1-(2-chloro-5-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine
CID 103992089
4-nitro-1-N-(2-thiomorpholin-4-ylethyl)benzene-1,2-diamine
CID 106324866
1-N-butyl-4-nitrobenzene-1,2-diamine
CID 15327518

Frequently Asked Questions

What is the IUPAC name of 1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-nitrobenzene-1,2-diamine?
The IUPAC name of 1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-nitrobenzene-1,2-diamine (CID 107163006) is 1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-nitrobenzene-1,2-diamine.
What is the SMILES notation for 1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-nitrobenzene-1,2-diamine?
The canonical SMILES for 1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-nitrobenzene-1,2-diamine is CN1CCC(C)(CNc2ccc([N+](=O)[O-])cc2N)CC1.
What is the InChIKey of 1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-nitrobenzene-1,2-diamine?
The InChIKey is LNPMJOUISGXFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-14(5-7-17(2)8-6-14)10-16-13-4-3-11(18(19)20)9-12(13)15/h3-4,9,16H,5-8,10,15H2,1-2H3.
What are the key properties of 1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-nitrobenzene-1,2-diamine?
1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-nitrobenzene-1,2-diamine has a molecular weight of 278.36 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-nitrobenzene-1,2-diamine is sourced from PubChem (CID 107163006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).