3-N-(cyclopropylmethyl)-1-N-methyl-2-nitrobenzene-1,3-diamine

C11H15N3O2 — CID 80770395

IUPAC3-N-(cyclopropylmethyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
SMILESCNc1cccc(NCC2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O2/c1-12-9-3-2-4-10(11(9)14(15)16)13-7-8-5-6-8/h2-4,8,12-13H,5-7H2,1H3
InChIKeyUJYUTCKKSVCJGO-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.46
Rot. Bonds5

About 3-N-(cyclopropylmethyl)-1-N-methyl-2-nitrobenzene-1,3-diamine

3-N-(cyclopropylmethyl)-1-N-methyl-2-nitrobenzene-1,3-diamine (PubChem CID 80770395) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 3-N-(cyclopropylmethyl)-1-N-methyl-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(cyclopropylmethyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
PubChem CID80770395
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name3-N-(cyclopropylmethyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
SMILESCNc1cccc(NCC2CC2)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N3O2/c1-12-9-3-2-4-10(11(9)14(15)16)13-7-8-5-6-8/h2-4,8,12-13H,5-7H2,1H3
InChIKeyUJYUTCKKSVCJGO-UHFFFAOYSA-N
XLogP2.46
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.46
H-Bond Donors ≤ 52
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

3-N-(cyclopentylmethyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
CID 80784463
N-[(4-ethylcyclohexyl)methyl]-3-hydrazinyl-2-nitroaniline
CID 80901021
3-[[3-(ethylamino)-2-nitroanilino]methyl]cyclopentan-1-ol
CID 106137977
3-hydrazinyl-2-nitro-N-(thian-4-ylmethyl)aniline
CID 113488480
3-[(3-hydrazinyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 106138658
3-N-benzyl-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80784770
3-methylsulfonyl-2-nitro-N-(piperidin-4-ylmethyl)aniline
CID 82000102
1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine
CID 80785885
3-[(3-fluoro-2-nitroanilino)methyl]cyclobutan-1-ol
CID 66005060
3-N-[(1-ethylpiperidin-4-yl)methyl]-2-nitrobenzene-1,3-diamine
CID 80812500
3-[(3-methylsulfonyl-2-nitroanilino)methyl]cyclopentan-1-ol
CID 103269800
3-[(3-hydrazinyl-2-nitroanilino)methyl]cyclobutan-1-ol
CID 80921595

Frequently Asked Questions

What is the IUPAC name of 3-N-(cyclopropylmethyl)-1-N-methyl-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(cyclopropylmethyl)-1-N-methyl-2-nitrobenzene-1,3-diamine (CID 80770395) is 3-N-(cyclopropylmethyl)-1-N-methyl-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(cyclopropylmethyl)-1-N-methyl-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(cyclopropylmethyl)-1-N-methyl-2-nitrobenzene-1,3-diamine is CNc1cccc(NCC2CC2)c1[N+](=O)[O-].
What is the InChIKey of 3-N-(cyclopropylmethyl)-1-N-methyl-2-nitrobenzene-1,3-diamine?
The InChIKey is UJYUTCKKSVCJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-12-9-3-2-4-10(11(9)14(15)16)13-7-8-5-6-8/h2-4,8,12-13H,5-7H2,1H3.
What are the key properties of 3-N-(cyclopropylmethyl)-1-N-methyl-2-nitrobenzene-1,3-diamine?
3-N-(cyclopropylmethyl)-1-N-methyl-2-nitrobenzene-1,3-diamine has a molecular weight of 221.26 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(cyclopropylmethyl)-1-N-methyl-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80770395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).