2,4-dimethyl-5-[3-[(5S)-5-methylcyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]hex-5-en-1-amine

C21H33N — CID 89394711

IUPAC2,4-dimethyl-5-[3-[(5S)-5-methylcyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]hex-5-en-1-amine
SMILESC=C(C1=CC(C2C=CC[C@H](C)C2)=CCC1)C(C)CC(C)CN
InChIInChI=1S/C21H33N/c1-15-7-5-9-20(12-15)21-10-6-8-19(13-21)18(4)17(3)11-16(2)14-22/h5,9-10,13,15-17,20H,4,6-8,11-12,14,22H2,1-3H3/t15-,16?,17?,20?/m0/s1
InChIKeyUINKTYFRUKTVJC-AKJOHPPZSA-N
MW299.50 g/mol
LogP5.41
Rot. Bonds6

About 2,4-dimethyl-5-[3-[(5S)-5-methylcyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]hex-5-en-1-amine

2,4-dimethyl-5-[3-[(5S)-5-methylcyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]hex-5-en-1-amine (PubChem CID 89394711) has the molecular formula C21H33N and a molecular weight of 299.50 g/mol. Its IUPAC name is 2,4-dimethyl-5-[3-[(5S)-5-methylcyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]hex-5-en-1-amine.

Molecular Properties

Compound Name2,4-dimethyl-5-[3-[(5S)-5-methylcyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]hex-5-en-1-amine
PubChem CID89394711
Molecular FormulaC21H33N
Molecular Weight299.50 g/mol
Exact Mass299.26
IUPAC Name2,4-dimethyl-5-[3-[(5S)-5-methylcyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]hex-5-en-1-amine
SMILESC=C(C1=CC(C2C=CC[C@H](C)C2)=CCC1)C(C)CC(C)CN
InChIInChI=1S/C21H33N/c1-15-7-5-9-20(12-15)21-10-6-8-19(13-21)18(4)17(3)11-16(2)14-22/h5,9-10,13,15-17,20H,4,6-8,11-12,14,22H2,1-3H3/t15-,16?,17?,20?/m0/s1
InChIKeyUINKTYFRUKTVJC-AKJOHPPZSA-N
XLogP5.41
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.50
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-[3-[(5S)-5-methylcyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]hex-5-en-1-amine?
The IUPAC name of 2,4-dimethyl-5-[3-[(5S)-5-methylcyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]hex-5-en-1-amine (CID 89394711) is 2,4-dimethyl-5-[3-[(5S)-5-methylcyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]hex-5-en-1-amine.
What is the SMILES notation for 2,4-dimethyl-5-[3-[(5S)-5-methylcyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]hex-5-en-1-amine?
The canonical SMILES for 2,4-dimethyl-5-[3-[(5S)-5-methylcyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]hex-5-en-1-amine is C=C(C1=CC(C2C=CC[C@H](C)C2)=CCC1)C(C)CC(C)CN.
What is the InChIKey of 2,4-dimethyl-5-[3-[(5S)-5-methylcyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]hex-5-en-1-amine?
The InChIKey is UINKTYFRUKTVJC-AKJOHPPZSA-N. The full InChI is InChI=1S/C21H33N/c1-15-7-5-9-20(12-15)21-10-6-8-19(13-21)18(4)17(3)11-16(2)14-22/h5,9-10,13,15-17,20H,4,6-8,11-12,14,22H2,1-3H3/t15-,16?,17?,20?/m0/s1.
What are the key properties of 2,4-dimethyl-5-[3-[(5S)-5-methylcyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]hex-5-en-1-amine?
2,4-dimethyl-5-[3-[(5S)-5-methylcyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]hex-5-en-1-amine has a molecular weight of 299.50 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-[3-[(5S)-5-methylcyclohex-2-en-1-yl]cyclohexa-1,3-dien-1-yl]hex-5-en-1-amine is sourced from PubChem (CID 89394711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).