(1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthren-1-yl)methanimine

C20H31N — CID 89120077

IUPAC(1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthren-1-yl)methanimine
SMILES[H]/N=C/C1(C)CCCC2(C)C3=C(C=C(C(C)C)CC3)CCC12
InChIInChI=1S/C20H31N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12-14,18,21H,5-11H2,1-4H3/b21-13+
InChIKeyRVMHKADBXIKJMG-FYJGNVAPSA-N
MW285.47 g/mol
LogP5.92
Rot. Bonds2

About (1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthren-1-yl)methanimine

(1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthren-1-yl)methanimine (PubChem CID 89120077) has the molecular formula C20H31N and a molecular weight of 285.47 g/mol. Its IUPAC name is (1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthren-1-yl)methanimine.

Molecular Properties

Compound Name(1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthren-1-yl)methanimine
PubChem CID89120077
Molecular FormulaC20H31N
Molecular Weight285.47 g/mol
Exact Mass285.25
IUPAC Name(1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthren-1-yl)methanimine
SMILES[H]/N=C/C1(C)CCCC2(C)C3=C(C=C(C(C)C)CC3)CCC12
InChIInChI=1S/C20H31N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12-14,18,21H,5-11H2,1-4H3/b21-13+
InChIKeyRVMHKADBXIKJMG-FYJGNVAPSA-N
XLogP5.92
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500285.47
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthren-1-yl)methanimine?
The IUPAC name of (1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthren-1-yl)methanimine (CID 89120077) is (1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthren-1-yl)methanimine.
What is the SMILES notation for (1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthren-1-yl)methanimine?
The canonical SMILES for (1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthren-1-yl)methanimine is [H]/N=C/C1(C)CCCC2(C)C3=C(C=C(C(C)C)CC3)CCC12.
What is the InChIKey of (1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthren-1-yl)methanimine?
The InChIKey is RVMHKADBXIKJMG-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H31N/c1-14(2)15-6-8-17-16(12-15)7-9-18-19(3,13-21)10-5-11-20(17,18)4/h12-14,18,21H,5-11H2,1-4H3/b21-13+.
What are the key properties of (1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthren-1-yl)methanimine?
(1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthren-1-yl)methanimine has a molecular weight of 285.47 g/mol, XLogP of 5.92, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4a-dimethyl-7-propan-2-yl-2,3,4,5,6,9,10,10a-octahydrophenanthren-1-yl)methanimine is sourced from PubChem (CID 89120077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).