1-chloro-4-methylcyclohexa-2,4-dien-1-amine;hydrochloride

C7H11Cl2N — CID 70408020

IUPAC1-chloro-4-methylcyclohexa-2,4-dien-1-amine;hydrochloride
SMILESCC1=CCC(N)(Cl)C=C1.Cl
InChIInChI=1S/C7H10ClN.ClH/c1-6-2-4-7(8,9)5-3-6;/h2-4H,5,9H2,1H3;1H
InChIKeyRPEUYLVRVOMJMI-UHFFFAOYSA-N
MW180.08 g/mol
LogP2.21
Rot. Bonds

About 1-chloro-4-methylcyclohexa-2,4-dien-1-amine;hydrochloride

1-chloro-4-methylcyclohexa-2,4-dien-1-amine;hydrochloride (PubChem CID 70408020) has the molecular formula C7H11Cl2N and a molecular weight of 180.08 g/mol. Its IUPAC name is 1-chloro-4-methylcyclohexa-2,4-dien-1-amine;hydrochloride.

Molecular Properties

Compound Name1-chloro-4-methylcyclohexa-2,4-dien-1-amine;hydrochloride
PubChem CID70408020
Molecular FormulaC7H11Cl2N
Molecular Weight180.08 g/mol
Exact Mass179.03
IUPAC Name1-chloro-4-methylcyclohexa-2,4-dien-1-amine;hydrochloride
SMILESCC1=CCC(N)(Cl)C=C1.Cl
InChIInChI=1S/C7H10ClN.ClH/c1-6-2-4-7(8,9)5-3-6;/h2-4H,5,9H2,1H3;1H
InChIKeyRPEUYLVRVOMJMI-UHFFFAOYSA-N
XLogP2.21
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.08
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methylcyclohexa-2,4-dien-1-amine;hydrochloride?
The IUPAC name of 1-chloro-4-methylcyclohexa-2,4-dien-1-amine;hydrochloride (CID 70408020) is 1-chloro-4-methylcyclohexa-2,4-dien-1-amine;hydrochloride.
What is the SMILES notation for 1-chloro-4-methylcyclohexa-2,4-dien-1-amine;hydrochloride?
The canonical SMILES for 1-chloro-4-methylcyclohexa-2,4-dien-1-amine;hydrochloride is CC1=CCC(N)(Cl)C=C1.Cl.
What is the InChIKey of 1-chloro-4-methylcyclohexa-2,4-dien-1-amine;hydrochloride?
The InChIKey is RPEUYLVRVOMJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClN.ClH/c1-6-2-4-7(8,9)5-3-6;/h2-4H,5,9H2,1H3;1H.
What are the key properties of 1-chloro-4-methylcyclohexa-2,4-dien-1-amine;hydrochloride?
1-chloro-4-methylcyclohexa-2,4-dien-1-amine;hydrochloride has a molecular weight of 180.08 g/mol, XLogP of 2.21, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methylcyclohexa-2,4-dien-1-amine;hydrochloride is sourced from PubChem (CID 70408020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).