2-chloro-1-N,1-N-dimethyl-4-N-(oxolan-3-yl)benzene-1,4-diamine

C12H17ClN2O — CID 63335531

IUPAC2-chloro-1-N,1-N-dimethyl-4-N-(oxolan-3-yl)benzene-1,4-diamine
SMILESCN(C)c1ccc(NC2CCOC2)cc1Cl
InChIInChI=1S/C12H17ClN2O/c1-15(2)12-4-3-9(7-11(12)13)14-10-5-6-16-8-10/h3-4,7,10,14H,5-6,8H2,1-2H3
InChIKeyRRUXNXHLOXIKGS-UHFFFAOYSA-N
MW240.73 g/mol
LogP2.61
Rot. Bonds3

About 2-chloro-1-N,1-N-dimethyl-4-N-(oxolan-3-yl)benzene-1,4-diamine

2-chloro-1-N,1-N-dimethyl-4-N-(oxolan-3-yl)benzene-1,4-diamine (PubChem CID 63335531) has the molecular formula C12H17ClN2O and a molecular weight of 240.73 g/mol. Its IUPAC name is 2-chloro-1-N,1-N-dimethyl-4-N-(oxolan-3-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-1-N,1-N-dimethyl-4-N-(oxolan-3-yl)benzene-1,4-diamine
PubChem CID63335531
Molecular FormulaC12H17ClN2O
Molecular Weight240.73 g/mol
Exact Mass240.10
IUPAC Name2-chloro-1-N,1-N-dimethyl-4-N-(oxolan-3-yl)benzene-1,4-diamine
SMILESCN(C)c1ccc(NC2CCOC2)cc1Cl
InChIInChI=1S/C12H17ClN2O/c1-15(2)12-4-3-9(7-11(12)13)14-10-5-6-16-8-10/h3-4,7,10,14H,5-6,8H2,1-2H3
InChIKeyRRUXNXHLOXIKGS-UHFFFAOYSA-N
XLogP2.61
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.73
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-chloro-1-N,1-N-dimethyl-4-N-[1-(oxolan-3-yl)ethyl]benzene-1,4-diamine
CID 115929193
2-chloro-1-N,1-N-dimethyl-4-N-(3-methylcyclobutyl)benzene-1,4-diamine
CID 104860241
2-chloro-N,N-dimethyl-5-(oxolan-3-ylamino)benzamide
CID 63335405
N-[2-chloro-4-(oxolan-3-ylamino)phenyl]acetamide
CID 63331642
2-chloro-4-(oxolan-3-ylamino)benzoic acid
CID 80715849
2-chloro-4-N-(1,1-dioxothiolan-3-yl)-1-N,1-N-dimethylbenzene-1,4-diamine
CID 54867399
N-(oxolan-3-yl)-3,4-dihydro-2H-1,5-benzodioxepin-7-amine
CID 63332139
2-chloro-1-N,1-N-dimethyl-4-N-(1,2,3,4-tetrahydronaphthalen-2-yl)benzene-1,4-diamine
CID 63450820
2-chloro-4-N-(2,6-dimethylcyclohexyl)-1-N,1-N-dimethylbenzene-1,4-diamine
CID 63451177
2-chloro-4-N-(3-ethoxycyclobutyl)-1-N,1-N-dimethylbenzene-1,4-diamine
CID 112573937
2-chloro-N-(oxolan-3-yl)pyridin-4-amine
CID 115486637
4-[3-chloro-4-(dimethylamino)anilino]azepan-2-one
CID 63888509

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-N,1-N-dimethyl-4-N-(oxolan-3-yl)benzene-1,4-diamine?
The IUPAC name of 2-chloro-1-N,1-N-dimethyl-4-N-(oxolan-3-yl)benzene-1,4-diamine (CID 63335531) is 2-chloro-1-N,1-N-dimethyl-4-N-(oxolan-3-yl)benzene-1,4-diamine.
What is the SMILES notation for 2-chloro-1-N,1-N-dimethyl-4-N-(oxolan-3-yl)benzene-1,4-diamine?
The canonical SMILES for 2-chloro-1-N,1-N-dimethyl-4-N-(oxolan-3-yl)benzene-1,4-diamine is CN(C)c1ccc(NC2CCOC2)cc1Cl.
What is the InChIKey of 2-chloro-1-N,1-N-dimethyl-4-N-(oxolan-3-yl)benzene-1,4-diamine?
The InChIKey is RRUXNXHLOXIKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O/c1-15(2)12-4-3-9(7-11(12)13)14-10-5-6-16-8-10/h3-4,7,10,14H,5-6,8H2,1-2H3.
What are the key properties of 2-chloro-1-N,1-N-dimethyl-4-N-(oxolan-3-yl)benzene-1,4-diamine?
2-chloro-1-N,1-N-dimethyl-4-N-(oxolan-3-yl)benzene-1,4-diamine has a molecular weight of 240.73 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-N,1-N-dimethyl-4-N-(oxolan-3-yl)benzene-1,4-diamine is sourced from PubChem (CID 63335531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).