3-chloro-2-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine

C12H17ClN2O — CID 43533841

IUPAC3-chloro-2-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine
SMILESCC(Nc1c(N)cccc1Cl)C1CCCO1
InChIInChI=1S/C12H17ClN2O/c1-8(11-6-3-7-16-11)15-12-9(13)4-2-5-10(12)14/h2,4-5,8,11,15H,3,6-7,14H2,1H3
InChIKeyOBXJVGZIYYPDTJ-UHFFFAOYSA-N
MW240.73 g/mol
LogP2.90
Rot. Bonds3

About 3-chloro-2-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine

3-chloro-2-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine (PubChem CID 43533841) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 3-chloro-2-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-2-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine
PubChem CID43533841
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name3-chloro-2-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine
SMILESCC(Nc1c(N)cccc1Cl)C1CCCO1
InChIInChI=1S/C12H17ClN2O/c1-8(11-6-3-7-16-11)15-12-9(13)4-2-5-10(12)14/h2,4-5,8,11,15H,3,6-7,14H2,1H3
InChIKeyOBXJVGZIYYPDTJ-UHFFFAOYSA-N
XLogP2.90
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-amino-6-chloro-N-[1-(oxolan-2-yl)ethyl]benzamide
CID 63660237
methyl 3-amino-2-[1-(oxolan-2-yl)ethylamino]benzoate
CID 112578121
3,4-difluoro-2-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine
CID 55086070
N-[2-(2,3-dichlorophenoxy)ethyl]-1-(oxolan-2-yl)ethanamine
CID 62598523
4-N-[1-(oxolan-2-yl)ethyl]benzene-1,2,4-triamine
CID 106750412
4-N-[1-(oxolan-2-yl)ethyl]quinoline-4,8-diamine
CID 83060583
6-chloro-2-N-[1-(oxolan-2-yl)ethyl]-1,3,5-triazine-2,4-diamine
CID 80780773
4-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]pyridine-3,4-diamine
CID 93103324
2-(2-aminophenyl)-N-[1-(oxolan-2-yl)ethyl]acetamide
CID 43533746
N-[1-(oxolan-2-yl)ethyl]-4-(trifluoromethyl)aniline
CID 62646141
2,5-dichloro-N-[1-(oxolan-2-yl)ethyl]pyrimidin-4-amine
CID 79632789
1-[1-(2-chlorophenyl)ethyl]-3-[1-(oxolan-2-yl)ethyl]urea
CID 46486147

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine?
The IUPAC name of 3-chloro-2-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine (CID 43533841) is 3-chloro-2-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-2-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine?
The canonical SMILES for 3-chloro-2-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine is CC(Nc1c(N)cccc1Cl)C1CCCO1.
What is the InChIKey of 3-chloro-2-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine?
The InChIKey is OBXJVGZIYYPDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-8(11-6-3-7-16-11)15-12-9(13)4-2-5-10(12)14/h2,4-5,8,11,15H,3,6-7,14H2,1H3.
What are the key properties of 3-chloro-2-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine?
3-chloro-2-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine has a molecular weight of 240.73 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-N-[1-(oxolan-2-yl)ethyl]benzene-1,2-diamine is sourced from PubChem (CID 43533841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).