3-N-(cyclopentylmethyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine

C14H21N3O2 — CID 80784463

IUPAC3-N-(cyclopentylmethyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
SMILESCCNc1cccc(NCC2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2/c1-2-15-12-8-5-9-13(14(12)17(18)19)16-10-11-6-3-4-7-11/h5,8-9,11,15-16H,2-4,6-7,10H2,1H3
InChIKeyOAYAEHICFKGSQG-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.63
Rot. Bonds6

About 3-N-(cyclopentylmethyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine

3-N-(cyclopentylmethyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine (PubChem CID 80784463) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-N-(cyclopentylmethyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine.

Molecular Properties

Compound Name3-N-(cyclopentylmethyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
PubChem CID80784463
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name3-N-(cyclopentylmethyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine
SMILESCCNc1cccc(NCC2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2/c1-2-15-12-8-5-9-13(14(12)17(18)19)16-10-11-6-3-4-7-11/h5,8-9,11,15-16H,2-4,6-7,10H2,1H3
InChIKeyOAYAEHICFKGSQG-UHFFFAOYSA-N
XLogP3.63
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.63
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

1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 45118197
3-[[3-(ethylamino)-2-nitroanilino]methyl]cyclopentan-1-ol
CID 106137977
3-N-(cyclopropylmethyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80770395
N-[(4-ethylcyclohexyl)methyl]-3-hydrazinyl-2-nitroaniline
CID 80901021
1-N-ethyl-3-N-(4-ethylcyclohexyl)-2-nitrobenzene-1,3-diamine
CID 80780765
3-N-(cyclobutylmethyl)-1-N-ethyl-3-N-methyl-2-nitrobenzene-1,3-diamine
CID 80825696
3-hydrazinyl-2-nitro-N-(thian-4-ylmethyl)aniline
CID 113488480
N-ethyl-3-(2-methylpiperidin-1-yl)-2-nitroaniline
CID 80767175
3-N-cyclohexyl-1-N,3-N-diethyl-2-nitrobenzene-1,3-diamine
CID 80751437
N-cyclopropyl-2-[3-(ethylamino)-2-nitroanilino]acetamide
CID 80792309
3-N-[(1-ethylpiperidin-4-yl)methyl]-2-nitrobenzene-1,3-diamine
CID 80812500
3-bromo-N-ethyl-2-nitroaniline
CID 119085708

Frequently Asked Questions

What is the IUPAC name of 3-N-(cyclopentylmethyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine?
The IUPAC name of 3-N-(cyclopentylmethyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine (CID 80784463) is 3-N-(cyclopentylmethyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine.
What is the SMILES notation for 3-N-(cyclopentylmethyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine?
The canonical SMILES for 3-N-(cyclopentylmethyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine is CCNc1cccc(NCC2CCCC2)c1[N+](=O)[O-].
What is the InChIKey of 3-N-(cyclopentylmethyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine?
The InChIKey is OAYAEHICFKGSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-2-15-12-8-5-9-13(14(12)17(18)19)16-10-11-6-3-4-7-11/h5,8-9,11,15-16H,2-4,6-7,10H2,1H3.
What are the key properties of 3-N-(cyclopentylmethyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine?
3-N-(cyclopentylmethyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine has a molecular weight of 263.34 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-(cyclopentylmethyl)-1-N-ethyl-2-nitrobenzene-1,3-diamine is sourced from PubChem (CID 80784463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).