6,6-dimethyl-N-[[4-(4-methylphenyl)phenyl]methyl]bicyclo[3.1.1]heptan-3-amine

C23H29N — CID 142577381

IUPAC6,6-dimethyl-N-[[4-(4-methylphenyl)phenyl]methyl]bicyclo[3.1.1]heptan-3-amine
SMILESCc1ccc(-c2ccc(CNC3CC4CC(C3)C4(C)C)cc2)cc1
InChIInChI=1S/C23H29N/c1-16-4-8-18(9-5-16)19-10-6-17(7-11-19)15-24-22-13-20-12-21(14-22)23(20,2)3/h4-11,20-22,24H,12-15H2,1-3H3
InChIKeyXLQVFSXFALJKAG-UHFFFAOYSA-N
MW319.49 g/mol
LogP5.58
Rot. Bonds4

About 6,6-dimethyl-N-[[4-(4-methylphenyl)phenyl]methyl]bicyclo[3.1.1]heptan-3-amine

6,6-dimethyl-N-[[4-(4-methylphenyl)phenyl]methyl]bicyclo[3.1.1]heptan-3-amine (PubChem CID 142577381) has the molecular formula C23H29N and a molecular weight of 319.49 g/mol. Its IUPAC name is 6,6-dimethyl-N-[[4-(4-methylphenyl)phenyl]methyl]bicyclo[3.1.1]heptan-3-amine.

Molecular Properties

Compound Name6,6-dimethyl-N-[[4-(4-methylphenyl)phenyl]methyl]bicyclo[3.1.1]heptan-3-amine
PubChem CID142577381
Molecular FormulaC23H29N
Molecular Weight319.49 g/mol
Exact Mass319.23
IUPAC Name6,6-dimethyl-N-[[4-(4-methylphenyl)phenyl]methyl]bicyclo[3.1.1]heptan-3-amine
SMILESCc1ccc(-c2ccc(CNC3CC4CC(C3)C4(C)C)cc2)cc1
InChIInChI=1S/C23H29N/c1-16-4-8-18(9-5-16)19-10-6-17(7-11-19)15-24-22-13-20-12-21(14-22)23(20,2)3/h4-11,20-22,24H,12-15H2,1-3H3
InChIKeyXLQVFSXFALJKAG-UHFFFAOYSA-N
XLogP5.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.49
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-[(4-methylphenyl)methylamino]cyclobutane-1-carboxylic acid
CID 117027705
5,5-dimethyl-N-[(4-methylphenyl)methyl]thian-3-amine
CID 79955600
4-ethyl-N-[(4-methylphenyl)methyl]cyclohexan-1-amine
CID 43078853
1-(4-methylphenyl)-N-[[4-(4-methylphenyl)phenyl]methyl]methanamine
CID 171059943
3-(4-methylphenyl)-N-[(6-methyl-3-pyridinyl)methyl]cyclobutan-1-amine
CID 62997224
3-methyl-N-[(4-phenylphenyl)methyl]cyclopentan-1-amine
CID 114543884
N-[[4-[(4-methylphenoxy)methyl]phenyl]methyl]cyclopropanamine
CID 62450351
3-(4-methylphenyl)-N-(thiophen-3-ylmethyl)cyclobutan-1-amine
CID 55174100
N-[(4-methylphenyl)methyl]-2-propylcyclopropan-1-amine
CID 103711454
1-(cyclohexa-1,5-dien-1-ylmethyl)-N-[[4-(4-methylphenyl)phenyl]methyl]piperidin-4-amine
CID 142178188
2,4,4-trimethyl-N-[(4-methylphenyl)methyl]cyclohexan-1-amine
CID 81321644
N-[[4-(4-ethoxyphenyl)phenyl]methyl]cyclopropanamine
CID 61025702

Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-N-[[4-(4-methylphenyl)phenyl]methyl]bicyclo[3.1.1]heptan-3-amine?
The IUPAC name of 6,6-dimethyl-N-[[4-(4-methylphenyl)phenyl]methyl]bicyclo[3.1.1]heptan-3-amine (CID 142577381) is 6,6-dimethyl-N-[[4-(4-methylphenyl)phenyl]methyl]bicyclo[3.1.1]heptan-3-amine.
What is the SMILES notation for 6,6-dimethyl-N-[[4-(4-methylphenyl)phenyl]methyl]bicyclo[3.1.1]heptan-3-amine?
The canonical SMILES for 6,6-dimethyl-N-[[4-(4-methylphenyl)phenyl]methyl]bicyclo[3.1.1]heptan-3-amine is Cc1ccc(-c2ccc(CNC3CC4CC(C3)C4(C)C)cc2)cc1.
What is the InChIKey of 6,6-dimethyl-N-[[4-(4-methylphenyl)phenyl]methyl]bicyclo[3.1.1]heptan-3-amine?
The InChIKey is XLQVFSXFALJKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N/c1-16-4-8-18(9-5-16)19-10-6-17(7-11-19)15-24-22-13-20-12-21(14-22)23(20,2)3/h4-11,20-22,24H,12-15H2,1-3H3.
What are the key properties of 6,6-dimethyl-N-[[4-(4-methylphenyl)phenyl]methyl]bicyclo[3.1.1]heptan-3-amine?
6,6-dimethyl-N-[[4-(4-methylphenyl)phenyl]methyl]bicyclo[3.1.1]heptan-3-amine has a molecular weight of 319.49 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-N-[[4-(4-methylphenyl)phenyl]methyl]bicyclo[3.1.1]heptan-3-amine is sourced from PubChem (CID 142577381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).