N-[[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine

C18H28N2 — CID 63071669

IUPACN-[[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine
SMILESCc1cc(CNCC(C)C)ccc1N1CC2CCC1C2
InChIInChI=1S/C18H28N2/c1-13(2)10-19-11-15-5-7-18(14(3)8-15)20-12-16-4-6-17(20)9-16/h5,7-8,13,16-17,19H,4,6,9-12H2,1-3H3
InChIKeyBRPLTQFWNQVTPK-UHFFFAOYSA-N
MW272.44 g/mol
LogP3.73
Rot. Bonds5

About N-[[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine

N-[[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine (PubChem CID 63071669) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is N-[[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine
PubChem CID63071669
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC NameN-[[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine
SMILESCc1cc(CNCC(C)C)ccc1N1CC2CCC1C2
InChIInChI=1S/C18H28N2/c1-13(2)10-19-11-15-5-7-18(14(3)8-15)20-12-16-4-6-17(20)9-16/h5,7-8,13,16-17,19H,4,6,9-12H2,1-3H3
InChIKeyBRPLTQFWNQVTPK-UHFFFAOYSA-N
XLogP3.73
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-methylphenyl]methyl]-2-methylpropan-2-amine
CID 62122940
N-[[4-(2-ethylpyrrolidin-1-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine
CID 63059703
[3-methyl-1-[2-methyl-4-[(2-methylpropylamino)methyl]phenyl]pyrrolidin-2-yl]methanol
CID 102782606
N-[[6-(2-azabicyclo[2.2.1]heptan-2-yl)-5-chloro-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 62295360
3-methyl-1-[2-methyl-4-[(2-methylpropylamino)methyl]phenyl]piperidin-4-ol
CID 114679400
N-[[4-(azepan-1-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine
CID 63061231
N-[[6-(2-azabicyclo[2.2.1]heptan-2-yl)-2-pyridinyl]methyl]-2-methylpropan-1-amine
CID 62294491
N-[[4-(3-cyclopropylpyrazol-1-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine
CID 63072495
N-[[4-(4-ethylpiperazin-1-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine
CID 63059455
2-methyl-N-[[3-methyl-4-(3-methylpyrazol-1-yl)phenyl]methyl]propan-1-amine
CID 63070580
2-methyl-N-[[3-methyl-4-(2-methylimidazol-1-yl)phenyl]methyl]propan-1-amine
CID 55146656
N-[(4-bromo-3-methylphenyl)methyl]-2-methylpropan-1-amine
CID 66472971

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine (CID 63071669) is N-[[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine is Cc1cc(CNCC(C)C)ccc1N1CC2CCC1C2.
What is the InChIKey of N-[[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine?
The InChIKey is BRPLTQFWNQVTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c1-13(2)10-19-11-15-5-7-18(14(3)8-15)20-12-16-4-6-17(20)9-16/h5,7-8,13,16-17,19H,4,6,9-12H2,1-3H3.
What are the key properties of N-[[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine?
N-[[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine has a molecular weight of 272.44 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-azabicyclo[2.2.1]heptan-2-yl)-3-methylphenyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 63071669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).