12-propan-2-ylbenzo[a]anthracen-7-amine

C21H19N — CID 155685833

IUPAC12-propan-2-ylbenzo[a]anthracen-7-amine
SMILESCC(C)c1c2ccccc2c(N)c2ccc3ccccc3c12
InChIInChI=1S/C21H19N/c1-13(2)19-16-9-5-6-10-17(16)21(22)18-12-11-14-7-3-4-8-15(14)20(18)19/h3-13H,22H2,1-2H3
InChIKeyMBUYWHCJNOUYGU-UHFFFAOYSA-N
MW285.39 g/mol
LogP5.85
Rot. Bonds1

About 12-propan-2-ylbenzo[a]anthracen-7-amine

12-propan-2-ylbenzo[a]anthracen-7-amine (PubChem CID 155685833) has the molecular formula C21H19N and a molecular weight of 285.39 g/mol. Its IUPAC name is 12-propan-2-ylbenzo[a]anthracen-7-amine.

Molecular Properties

Compound Name12-propan-2-ylbenzo[a]anthracen-7-amine
PubChem CID155685833
Molecular FormulaC21H19N
Molecular Weight285.39 g/mol
Exact Mass285.15
IUPAC Name12-propan-2-ylbenzo[a]anthracen-7-amine
SMILESCC(C)c1c2ccccc2c(N)c2ccc3ccccc3c12
InChIInChI=1S/C21H19N/c1-13(2)19-16-9-5-6-10-17(16)21(22)18-12-11-14-7-3-4-8-15(14)20(18)19/h3-13H,22H2,1-2H3
InChIKeyMBUYWHCJNOUYGU-UHFFFAOYSA-N
XLogP5.85
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.39
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

10-(4-phenanthren-9-ylphenyl)-7,12-di(propan-2-yl)benzo[a]anthracene
CID 140783343
azane;1,2-di(propan-2-yl)naphthalene
CID 172719874
1,2-di(propan-2-yl)naphthalene;hydrogen peroxide
CID 19002409
heptacyclo[22.6.6.02,7.010,15.018,23.025,30.031,36]hexatriaconta-1(31),2,4,6,8,10,12,14,16,18,20,22,24(36),25,27,29,32,34-octadecaene
CID 59760658
1-[1-(2-aminonaphthalen-1-yl)ethyl]naphthalen-2-amine
CID 139712413
ethane;2-methyl-1-propan-2-ylnaphthalene
CID 144871891
1,2-di(propan-2-yl)naphthalene;1H-pyrrole
CID 175415753
3-methyl-1,2-di(propan-2-yl)benzo[e]indole
CID 169016375
2-phenyl-3-propan-2-ylbenzo[g][1]benzofuran
CID 11565470
benzo[c]phenanthrene;chrysene
CID 161372898
naphtho[2,1-b][1]benzothiole-8,9-diamine
CID 138493784
1-chloro-2-propan-2-ylnaphthalene
CID 59606760

Frequently Asked Questions

What is the IUPAC name of 12-propan-2-ylbenzo[a]anthracen-7-amine?
The IUPAC name of 12-propan-2-ylbenzo[a]anthracen-7-amine (CID 155685833) is 12-propan-2-ylbenzo[a]anthracen-7-amine.
What is the SMILES notation for 12-propan-2-ylbenzo[a]anthracen-7-amine?
The canonical SMILES for 12-propan-2-ylbenzo[a]anthracen-7-amine is CC(C)c1c2ccccc2c(N)c2ccc3ccccc3c12.
What is the InChIKey of 12-propan-2-ylbenzo[a]anthracen-7-amine?
The InChIKey is MBUYWHCJNOUYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N/c1-13(2)19-16-9-5-6-10-17(16)21(22)18-12-11-14-7-3-4-8-15(14)20(18)19/h3-13H,22H2,1-2H3.
What are the key properties of 12-propan-2-ylbenzo[a]anthracen-7-amine?
12-propan-2-ylbenzo[a]anthracen-7-amine has a molecular weight of 285.39 g/mol, XLogP of 5.85, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12-propan-2-ylbenzo[a]anthracen-7-amine is sourced from PubChem (CID 155685833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).