N-(1-adamantylmethyl)-N-methyl-1-(4-propan-2-ylphenyl)methanamine

C22H33N — CID 122548330

IUPACN-(1-adamantylmethyl)-N-methyl-1-(4-propan-2-ylphenyl)methanamine
SMILESCC(C)c1ccc(CN(C)CC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H33N/c1-16(2)21-6-4-17(5-7-21)14-23(3)15-22-11-18-8-19(12-22)10-20(9-18)13-22/h4-7,16,18-20H,8-15H2,1-3H3
InChIKeyGRPCTRSGKKEVOB-UHFFFAOYSA-N
MW311.51 g/mol
LogP5.46
Rot. Bonds5

About N-(1-adamantylmethyl)-N-methyl-1-(4-propan-2-ylphenyl)methanamine

N-(1-adamantylmethyl)-N-methyl-1-(4-propan-2-ylphenyl)methanamine (PubChem CID 122548330) has the molecular formula C22H33N and a molecular weight of 311.51 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-N-methyl-1-(4-propan-2-ylphenyl)methanamine.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-N-methyl-1-(4-propan-2-ylphenyl)methanamine
PubChem CID122548330
Molecular FormulaC22H33N
Molecular Weight311.51 g/mol
Exact Mass311.26
IUPAC NameN-(1-adamantylmethyl)-N-methyl-1-(4-propan-2-ylphenyl)methanamine
SMILESCC(C)c1ccc(CN(C)CC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C22H33N/c1-16(2)21-6-4-17(5-7-21)14-23(3)15-22-11-18-8-19(12-22)10-20(9-18)13-22/h4-7,16,18-20H,8-15H2,1-3H3
InChIKeyGRPCTRSGKKEVOB-UHFFFAOYSA-N
XLogP5.46
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.51
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-N-methyl-1-(4-propan-2-ylphenyl)methanamine?
The IUPAC name of N-(1-adamantylmethyl)-N-methyl-1-(4-propan-2-ylphenyl)methanamine (CID 122548330) is N-(1-adamantylmethyl)-N-methyl-1-(4-propan-2-ylphenyl)methanamine.
What is the SMILES notation for N-(1-adamantylmethyl)-N-methyl-1-(4-propan-2-ylphenyl)methanamine?
The canonical SMILES for N-(1-adamantylmethyl)-N-methyl-1-(4-propan-2-ylphenyl)methanamine is CC(C)c1ccc(CN(C)CC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-(1-adamantylmethyl)-N-methyl-1-(4-propan-2-ylphenyl)methanamine?
The InChIKey is GRPCTRSGKKEVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N/c1-16(2)21-6-4-17(5-7-21)14-23(3)15-22-11-18-8-19(12-22)10-20(9-18)13-22/h4-7,16,18-20H,8-15H2,1-3H3.
What are the key properties of N-(1-adamantylmethyl)-N-methyl-1-(4-propan-2-ylphenyl)methanamine?
N-(1-adamantylmethyl)-N-methyl-1-(4-propan-2-ylphenyl)methanamine has a molecular weight of 311.51 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-N-methyl-1-(4-propan-2-ylphenyl)methanamine is sourced from PubChem (CID 122548330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).