N-[[2-[(3,5-dimethylphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine

C20H31N — CID 63521111

IUPACN-[[2-[(3,5-dimethylphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine
SMILESCCCNCC1(Cc2cc(C)cc(C)c2)CC2CCC1C2
InChIInChI=1S/C20H31N/c1-4-7-21-14-20(12-17-5-6-19(20)11-17)13-18-9-15(2)8-16(3)10-18/h8-10,17,19,21H,4-7,11-14H2,1-3H3
InChIKeyWJASSTXDFPNKFK-UHFFFAOYSA-N
MW285.48 g/mol
LogP4.65
Rot. Bonds6

About N-[[2-[(3,5-dimethylphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine

N-[[2-[(3,5-dimethylphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine (PubChem CID 63521111) has the molecular formula C20H31N and a molecular weight of 285.48 g/mol. Its IUPAC name is N-[[2-[(3,5-dimethylphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(3,5-dimethylphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine
PubChem CID63521111
Molecular FormulaC20H31N
Molecular Weight285.48 g/mol
Exact Mass285.25
IUPAC NameN-[[2-[(3,5-dimethylphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine
SMILESCCCNCC1(Cc2cc(C)cc(C)c2)CC2CCC1C2
InChIInChI=1S/C20H31N/c1-4-7-21-14-20(12-17-5-6-19(20)11-17)13-18-9-15(2)8-16(3)10-18/h8-10,17,19,21H,4-7,11-14H2,1-3H3
InChIKeyWJASSTXDFPNKFK-UHFFFAOYSA-N
XLogP4.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.48
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-benzyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-1-amine
CID 63521463
N-[[2-[(3,4-dimethylphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]ethanamine
CID 63520937
N-[[2-[(4-bromothiophen-2-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine
CID 63521459
N-[[2-[(2,6-difluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine
CID 114933522
N-[(2-nonyl-2-bicyclo[2.2.1]heptanyl)methyl]propan-1-amine
CID 63520946
N-[[2-(3-methylbutyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine
CID 63521992
N-[[2-[(3-methylphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-amine
CID 63521649
N-[[2-[(3-bromophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]-2-methoxyethanamine
CID 63522562
N-[[2-(3-ethylsulfonylpropyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine
CID 65096862
N-[[2-(2-propan-2-yloxyethyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine
CID 62723558
N-[[2-[(3,4-dimethylphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-2-amine
CID 63522350
N-[[2-(2-tert-butylsulfonylethyl)-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine
CID 106729828

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(3,5-dimethylphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(3,5-dimethylphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine (CID 63521111) is N-[[2-[(3,5-dimethylphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(3,5-dimethylphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(3,5-dimethylphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine is CCCNCC1(Cc2cc(C)cc(C)c2)CC2CCC1C2.
What is the InChIKey of N-[[2-[(3,5-dimethylphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine?
The InChIKey is WJASSTXDFPNKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N/c1-4-7-21-14-20(12-17-5-6-19(20)11-17)13-18-9-15(2)8-16(3)10-18/h8-10,17,19,21H,4-7,11-14H2,1-3H3.
What are the key properties of N-[[2-[(3,5-dimethylphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine?
N-[[2-[(3,5-dimethylphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine has a molecular weight of 285.48 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(3,5-dimethylphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]propan-1-amine is sourced from PubChem (CID 63521111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).