(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

C20H32N2 — CID 135099440

IUPAC(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
SMILESCc1cccc(CN(C)C2C[C@H]3CC(N(C)C)C[C@H]3C2)c1C
InChIInChI=1S/C20H32N2/c1-14-7-6-8-16(15(14)2)13-22(5)20-11-17-9-19(21(3)4)10-18(17)12-20/h6-8,17-20H,9-13H2,1-5H3/t17-,18+,19?,20?
InChIKeyNTHAXGLSTZMBME-VCWRXUFXSA-N
MW300.49 g/mol
LogP3.85
Rot. Bonds4

About (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

(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 (PubChem CID 135099440) has the molecular formula C20H32N2 and a molecular weight of 300.49 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135099440
Molecular FormulaC20H32N2
Molecular Weight300.49 g/mol
Exact Mass300.26
IUPAC Name(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
SMILESCc1cccc(CN(C)C2C[C@H]3CC(N(C)C)C[C@H]3C2)c1C
InChIInChI=1S/C20H32N2/c1-14-7-6-8-16(15(14)2)13-22(5)20-11-17-9-19(21(3)4)10-18(17)12-20/h6-8,17-20H,9-13H2,1-5H3/t17-,18+,19?,20?
InChIKeyNTHAXGLSTZMBME-VCWRXUFXSA-N
XLogP3.85
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.49
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(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)-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
N-[(2,3-dimethylphenyl)methyl]-N-ethylethanamine
CID 12587583
2-methyl-3-[[methyl-(3-methylcyclohexyl)amino]methyl]aniline
CID 61444227
2-methyl-3-[[methyl-(4-methylcyclohexyl)amino]methyl]aniline
CID 61439450
(3aS,6aR)-5-[2-(2,3-dimethylphenoxy)ethyl-methylamino]-1,2,3,3a,4,5,6,6a-octahydropentalen-2-ol
CID 135114982
1-(cyclopropylmethyl)-2,3-dimethylbenzene
CID 20690233
N-[(2,3-dimethylphenyl)methyl]-N-phenylaniline
CID 67257070
1-[2-[(dimethylamino)methyl]phenyl]-N-[(2,3-dimethylphenyl)methyl]methanamine
CID 60669298
4-[(2,3-dimethylphenyl)methyl-methylamino]oxolane-3-carboxylic acid
CID 66266113
1-N,3-N-dimethyl-3-N-[(2-methylphenyl)methyl]cyclopentane-1,3-diamine
CID 79643894

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(CN(C)C2C[C@H]3CC(N(C)C)C[C@H]3C2)c1C.
What is the InChIKey of (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?
The InChIKey is NTHAXGLSTZMBME-VCWRXUFXSA-N. The full InChI is InChI=1S/C20H32N2/c1-14-7-6-8-16(15(14)2)13-22(5)20-11-17-9-19(21(3)4)10-18(17)12-20/h6-8,17-20H,9-13H2,1-5H3/t17-,18+,19?,20?.
What are the key properties of (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?
(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 has a molecular weight of 300.49 g/mol, XLogP of 3.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135099440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).