2-chloro-4-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-N,1-N-dimethylbenzene-1,4-diamine

C17H25ClN2 — CID 103276592

IUPAC2-chloro-4-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-N,1-N-dimethylbenzene-1,4-diamine
SMILESCC1=CC(C)CC(CNc2ccc(N(C)C)c(Cl)c2)C1
InChIInChI=1S/C17H25ClN2/c1-12-7-13(2)9-14(8-12)11-19-15-5-6-17(20(3)4)16(18)10-15/h5-7,10,12,14,19H,8-9,11H2,1-4H3
InChIKeyVOBSZDGCHONJBM-UHFFFAOYSA-N
MW292.85 g/mol
LogP4.81
Rot. Bonds4

About 2-chloro-4-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-N,1-N-dimethylbenzene-1,4-diamine

2-chloro-4-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-N,1-N-dimethylbenzene-1,4-diamine (PubChem CID 103276592) has the molecular formula C17H25ClN2 and a molecular weight of 292.85 g/mol. Its IUPAC name is 2-chloro-4-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-N,1-N-dimethylbenzene-1,4-diamine.

Molecular Properties

Compound Name2-chloro-4-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-N,1-N-dimethylbenzene-1,4-diamine
PubChem CID103276592
Molecular FormulaC17H25ClN2
Molecular Weight292.85 g/mol
Exact Mass292.17
IUPAC Name2-chloro-4-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-N,1-N-dimethylbenzene-1,4-diamine
SMILESCC1=CC(C)CC(CNc2ccc(N(C)C)c(Cl)c2)C1
InChIInChI=1S/C17H25ClN2/c1-12-7-13(2)9-14(8-12)11-19-15-5-6-17(20(3)4)16(18)10-15/h5-7,10,12,14,19H,8-9,11H2,1-4H3
InChIKeyVOBSZDGCHONJBM-UHFFFAOYSA-N
XLogP4.81
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.85
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-N,1-N-dimethylbenzene-1,4-diamine?
The IUPAC name of 2-chloro-4-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-N,1-N-dimethylbenzene-1,4-diamine (CID 103276592) is 2-chloro-4-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-N,1-N-dimethylbenzene-1,4-diamine.
What is the SMILES notation for 2-chloro-4-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-N,1-N-dimethylbenzene-1,4-diamine?
The canonical SMILES for 2-chloro-4-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-N,1-N-dimethylbenzene-1,4-diamine is CC1=CC(C)CC(CNc2ccc(N(C)C)c(Cl)c2)C1.
What is the InChIKey of 2-chloro-4-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-N,1-N-dimethylbenzene-1,4-diamine?
The InChIKey is VOBSZDGCHONJBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2/c1-12-7-13(2)9-14(8-12)11-19-15-5-6-17(20(3)4)16(18)10-15/h5-7,10,12,14,19H,8-9,11H2,1-4H3.
What are the key properties of 2-chloro-4-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-N,1-N-dimethylbenzene-1,4-diamine?
2-chloro-4-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-N,1-N-dimethylbenzene-1,4-diamine has a molecular weight of 292.85 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-N-[(3,5-dimethylcyclohex-3-en-1-yl)methyl]-1-N,1-N-dimethylbenzene-1,4-diamine is sourced from PubChem (CID 103276592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).