chloro-(1,6-dimethylcyclohexa-2,4-dien-1-yl)methanamine

C9H14ClN — CID 67656494

IUPACchloro-(1,6-dimethylcyclohexa-2,4-dien-1-yl)methanamine
SMILESCC1C=CC=CC1(C)C(N)Cl
InChIInChI=1S/C9H14ClN/c1-7-5-3-4-6-9(7,2)8(10)11/h3-8H,11H2,1-2H3
InChIKeyHLWYRDXYNLBVRE-UHFFFAOYSA-N
MW171.67 g/mol
LogP2.28
Rot. Bonds1

About chloro-(1,6-dimethylcyclohexa-2,4-dien-1-yl)methanamine

chloro-(1,6-dimethylcyclohexa-2,4-dien-1-yl)methanamine (PubChem CID 67656494) has the molecular formula C9H14ClN and a molecular weight of 171.67 g/mol. Its IUPAC name is chloro-(1,6-dimethylcyclohexa-2,4-dien-1-yl)methanamine.

Molecular Properties

Compound Namechloro-(1,6-dimethylcyclohexa-2,4-dien-1-yl)methanamine
PubChem CID67656494
Molecular FormulaC9H14ClN
Molecular Weight171.67 g/mol
Exact Mass171.08
IUPAC Namechloro-(1,6-dimethylcyclohexa-2,4-dien-1-yl)methanamine
SMILESCC1C=CC=CC1(C)C(N)Cl
InChIInChI=1S/C9H14ClN/c1-7-5-3-4-6-9(7,2)8(10)11/h3-8H,11H2,1-2H3
InChIKeyHLWYRDXYNLBVRE-UHFFFAOYSA-N
XLogP2.28
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.67
LogP ≤ 52.28
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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Related Compounds

5-(diisocyanomethyl)-5,6-dimethylcyclohexa-1,3-diene
CID 141319549
5-(chloromethyl)-5,6-dimethylcyclohexa-1,3-diene
CID 141115127
1-chloro-6-methylcyclohexa-2,4-dien-1-ol
CID 150816987
1-(1-amino-6-methylcyclohexa-2,4-dien-1-yl)propan-2-ol
CID 175234232
1,6-dimethylcyclohexa-2,4-dien-1-ol;hydrate
CID 172555879
2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)guanidine
CID 140979928
(1,6-dimethylcyclohexa-2,4-dien-1-yl)methanol
CID 66826478
(1,6-dimethylcyclohexa-2,4-dien-1-yl)-oxidoazanium
CID 140980510
2-(1,6-dimethylcyclohexa-2,4-dien-1-yl)-1,3-dimethylbenzene
CID 141380218
(1,6-dimethylcyclohexa-2,4-dien-1-yl) carbamate
CID 141274704
(1R,6S)-1,6-dimethylcyclohexa-2,4-diene-1-sulfonic acid
CID 124527543
5-(1,6-dimethylcyclohexa-2,4-dien-1-yl)sulfonylsulfonylsulfonylsulfonyl-5,6-dimethylcyclohexa-1,3-diene
CID 141143563

Frequently Asked Questions

What is the IUPAC name of chloro-(1,6-dimethylcyclohexa-2,4-dien-1-yl)methanamine?
The IUPAC name of chloro-(1,6-dimethylcyclohexa-2,4-dien-1-yl)methanamine (CID 67656494) is chloro-(1,6-dimethylcyclohexa-2,4-dien-1-yl)methanamine.
What is the SMILES notation for chloro-(1,6-dimethylcyclohexa-2,4-dien-1-yl)methanamine?
The canonical SMILES for chloro-(1,6-dimethylcyclohexa-2,4-dien-1-yl)methanamine is CC1C=CC=CC1(C)C(N)Cl.
What is the InChIKey of chloro-(1,6-dimethylcyclohexa-2,4-dien-1-yl)methanamine?
The InChIKey is HLWYRDXYNLBVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN/c1-7-5-3-4-6-9(7,2)8(10)11/h3-8H,11H2,1-2H3.
What are the key properties of chloro-(1,6-dimethylcyclohexa-2,4-dien-1-yl)methanamine?
chloro-(1,6-dimethylcyclohexa-2,4-dien-1-yl)methanamine has a molecular weight of 171.67 g/mol, XLogP of 2.28, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-(1,6-dimethylcyclohexa-2,4-dien-1-yl)methanamine is sourced from PubChem (CID 67656494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).