N-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)anthracen-2-amine

C22H21N — CID 89001926

IUPACN-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)anthracen-2-amine
SMILESCC1=CC=C(N(C)c2ccc3cc4ccccc4cc3c2)CC1
InChIInChI=1S/C22H21N/c1-16-7-10-21(11-8-16)23(2)22-12-9-19-13-17-5-3-4-6-18(17)14-20(19)15-22/h3-7,9-10,12-15H,8,11H2,1-2H3
InChIKeyQCVDDPBHBKEUIL-UHFFFAOYSA-N
MW299.42 g/mol
LogP6.05
Rot. Bonds2

About N-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)anthracen-2-amine

N-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)anthracen-2-amine (PubChem CID 89001926) has the molecular formula C22H21N and a molecular weight of 299.42 g/mol. Its IUPAC name is N-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)anthracen-2-amine.

Molecular Properties

Compound NameN-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)anthracen-2-amine
PubChem CID89001926
Molecular FormulaC22H21N
Molecular Weight299.42 g/mol
Exact Mass299.17
IUPAC NameN-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)anthracen-2-amine
SMILESCC1=CC=C(N(C)c2ccc3cc4ccccc4cc3c2)CC1
InChIInChI=1S/C22H21N/c1-16-7-10-21(11-8-16)23(2)22-12-9-19-13-17-5-3-4-6-18(17)14-20(19)15-22/h3-7,9-10,12-15H,8,11H2,1-2H3
InChIKeyQCVDDPBHBKEUIL-UHFFFAOYSA-N
XLogP6.05
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.42
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)anthracen-2-amine?
The IUPAC name of N-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)anthracen-2-amine (CID 89001926) is N-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)anthracen-2-amine.
What is the SMILES notation for N-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)anthracen-2-amine?
The canonical SMILES for N-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)anthracen-2-amine is CC1=CC=C(N(C)c2ccc3cc4ccccc4cc3c2)CC1.
What is the InChIKey of N-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)anthracen-2-amine?
The InChIKey is QCVDDPBHBKEUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N/c1-16-7-10-21(11-8-16)23(2)22-12-9-19-13-17-5-3-4-6-18(17)14-20(19)15-22/h3-7,9-10,12-15H,8,11H2,1-2H3.
What are the key properties of N-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)anthracen-2-amine?
N-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)anthracen-2-amine has a molecular weight of 299.42 g/mol, XLogP of 6.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-(4-methylcyclohexa-1,3-dien-1-yl)anthracen-2-amine is sourced from PubChem (CID 89001926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).