(3aS,6aR)-5-N-[(2,3-difluoro-4-methylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine

C19H28F2N2 — CID 135108043

IUPAC(3aS,6aR)-5-N-[(2,3-difluoro-4-methylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine
SMILESCc1ccc(CN(C)C2C[C@H]3CC(N(C)C)C[C@H]3C2)c(F)c1F
InChIInChI=1S/C19H28F2N2/c1-12-5-6-13(19(21)18(12)20)11-23(4)17-9-14-7-16(22(2)3)8-15(14)10-17/h5-6,14-17H,7-11H2,1-4H3/t14-,15+,16?,17?
InChIKeyZRLAZHKUXXTGKS-RYTJFDOTSA-N
MW322.44 g/mol
LogP3.82
Rot. Bonds4

About (3aS,6aR)-5-N-[(2,3-difluoro-4-methylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine

(3aS,6aR)-5-N-[(2,3-difluoro-4-methylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine (PubChem CID 135108043) has the molecular formula C19H28F2N2 and a molecular weight of 322.44 g/mol. Its IUPAC name is (3aS,6aR)-5-N-[(2,3-difluoro-4-methylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine.

Molecular Properties

Compound Name(3aS,6aR)-5-N-[(2,3-difluoro-4-methylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine
PubChem CID135108043
Molecular FormulaC19H28F2N2
Molecular Weight322.44 g/mol
Exact Mass322.22
IUPAC Name(3aS,6aR)-5-N-[(2,3-difluoro-4-methylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine
SMILESCc1ccc(CN(C)C2C[C@H]3CC(N(C)C)C[C@H]3C2)c(F)c1F
InChIInChI=1S/C19H28F2N2/c1-12-5-6-13(19(21)18(12)20)11-23(4)17-9-14-7-16(22(2)3)8-15(14)10-17/h5-6,14-17H,7-11H2,1-4H3/t14-,15+,16?,17?
InChIKeyZRLAZHKUXXTGKS-RYTJFDOTSA-N
XLogP3.82
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3aR,6aS)-5-N-[(2,3-dimethylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine
CID 135099440
(3aR,6aS)-5-N-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid
CID 154915712
(3aR,6aS)-2-N,2-N,5-N-trimethyl-5-N-[(7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine;formic acid
CID 154915626
(3aR,6aS)-2-N,2-N,5-N-trimethyl-5-N-[(1-methylindol-4-yl)methyl]-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine
CID 135116045
(3aR,6aS)-5-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
CID 134712560
N-[(5-fluoro-2-methylphenyl)methyl]-N-methylazetidin-3-amine
CID 105372573
3-[[[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]methyl]-7-chloro-1H-quinolin-2-one
CID 135109757
N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N,2-dimethylbenzamide
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CID 89273805
1-(2,3-difluoro-4-methylphenyl)-N-methylmethanamine
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(3aR,6aS)-5-[[2-(furan-2-yl)phenyl]methyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
CID 134706362
1-[2-(4-cyclohexylcyclohexyl)ethyl]-2,3-difluoro-4-methylbenzene
CID 142376936

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-N-[(2,3-difluoro-4-methylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine?
The IUPAC name of (3aS,6aR)-5-N-[(2,3-difluoro-4-methylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine (CID 135108043) is (3aS,6aR)-5-N-[(2,3-difluoro-4-methylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine.
What is the SMILES notation for (3aS,6aR)-5-N-[(2,3-difluoro-4-methylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine?
The canonical SMILES for (3aS,6aR)-5-N-[(2,3-difluoro-4-methylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine is Cc1ccc(CN(C)C2C[C@H]3CC(N(C)C)C[C@H]3C2)c(F)c1F.
What is the InChIKey of (3aS,6aR)-5-N-[(2,3-difluoro-4-methylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine?
The InChIKey is ZRLAZHKUXXTGKS-RYTJFDOTSA-N. The full InChI is InChI=1S/C19H28F2N2/c1-12-5-6-13(19(21)18(12)20)11-23(4)17-9-14-7-16(22(2)3)8-15(14)10-17/h5-6,14-17H,7-11H2,1-4H3/t14-,15+,16?,17?.
What are the key properties of (3aS,6aR)-5-N-[(2,3-difluoro-4-methylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine?
(3aS,6aR)-5-N-[(2,3-difluoro-4-methylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine has a molecular weight of 322.44 g/mol, XLogP of 3.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-N-[(2,3-difluoro-4-methylphenyl)methyl]-2-N,2-N,5-N-trimethyl-1,2,3,3a,4,5,6,6a-octahydropentalene-2,5-diamine is sourced from PubChem (CID 135108043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).