[(5S,7R)-3-(4-methylphenyl)-1-adamantyl]methanamine

C18H25N — CID 1377968

IUPAC[(5S,7R)-3-(4-methylphenyl)-1-adamantyl]methanamine
SMILESCc1ccc(C23C[C@@H]4C[C@@H](CC(CN)(C4)C2)C3)cc1
InChIInChI=1S/C18H25N/c1-13-2-4-16(5-3-13)18-9-14-6-15(10-18)8-17(7-14,11-18)12-19/h2-5,14-15H,6-12,19H2,1H3/t14-,15+,17?,18?
InChIKeyDSNJWBWIHZBKBY-BXXOZEPKSA-N
MW255.40 g/mol
LogP3.79
Rot. Bonds2

About [(5S,7R)-3-(4-methylphenyl)-1-adamantyl]methanamine

[(5S,7R)-3-(4-methylphenyl)-1-adamantyl]methanamine (PubChem CID 1377968) has the molecular formula C18H25N and a molecular weight of 255.40 g/mol. Its IUPAC name is [(5S,7R)-3-(4-methylphenyl)-1-adamantyl]methanamine.

Molecular Properties

Compound Name[(5S,7R)-3-(4-methylphenyl)-1-adamantyl]methanamine
PubChem CID1377968
Molecular FormulaC18H25N
Molecular Weight255.40 g/mol
Exact Mass255.20
IUPAC Name[(5S,7R)-3-(4-methylphenyl)-1-adamantyl]methanamine
SMILESCc1ccc(C23C[C@@H]4C[C@@H](CC(CN)(C4)C2)C3)cc1
InChIInChI=1S/C18H25N/c1-13-2-4-16(5-3-13)18-9-14-6-15(10-18)8-17(7-14,11-18)12-19/h2-5,14-15H,6-12,19H2,1H3/t14-,15+,17?,18?
InChIKeyDSNJWBWIHZBKBY-BXXOZEPKSA-N
XLogP3.79
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

[3-(4-bromophenyl)-1-adamantyl]methanamine chloride
CID 53352627
N-methyl-2-[(5S,7S)-3-(4-methylphenyl)-1-adamantyl]acetamide
CID 98145472
2-[3-(4-methylphenyl)-1-adamantyl]-1-pyrrolidin-1-ylethanone
CID 4627883
[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoro-2-sulfanylacetate
CID 88869779
N-[[3-(4-methylphenyl)-1-adamantyl]methyl]benzamide
CID 4160024
(5S,7R)-N-(1-adamantylmethyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 7312500
N-(3-aminopropyl)-3-(4-methylphenyl)adamantane-1-carboxamide
CID 119408280
(5S,7S)-N,N-dimethyl-3-(4-methylphenyl)adamantane-1-carboxamide
CID 98115320
methyl 3-(4-methylphenyl)adamantane-1-carboxylate
CID 3985939
methyl (5R,7R)-3-(4-methylphenyl)adamantane-1-carboxylate
CID 98116671
[2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[3-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-3-oxopropyl] 2,2-difluoropropanoate
CID 157312743
4-N-(4-butylphenyl)-1-N,1-N-bis(4-methylphenyl)-4-N-[4-[3-(4-methylphenyl)-1-adamantyl]phenyl]benzene-1,4-diamine
CID 138690422

Frequently Asked Questions

What is the IUPAC name of [(5S,7R)-3-(4-methylphenyl)-1-adamantyl]methanamine?
The IUPAC name of [(5S,7R)-3-(4-methylphenyl)-1-adamantyl]methanamine (CID 1377968) is [(5S,7R)-3-(4-methylphenyl)-1-adamantyl]methanamine.
What is the SMILES notation for [(5S,7R)-3-(4-methylphenyl)-1-adamantyl]methanamine?
The canonical SMILES for [(5S,7R)-3-(4-methylphenyl)-1-adamantyl]methanamine is Cc1ccc(C23C[C@@H]4C[C@@H](CC(CN)(C4)C2)C3)cc1.
What is the InChIKey of [(5S,7R)-3-(4-methylphenyl)-1-adamantyl]methanamine?
The InChIKey is DSNJWBWIHZBKBY-BXXOZEPKSA-N. The full InChI is InChI=1S/C18H25N/c1-13-2-4-16(5-3-13)18-9-14-6-15(10-18)8-17(7-14,11-18)12-19/h2-5,14-15H,6-12,19H2,1H3/t14-,15+,17?,18?.
What are the key properties of [(5S,7R)-3-(4-methylphenyl)-1-adamantyl]methanamine?
[(5S,7R)-3-(4-methylphenyl)-1-adamantyl]methanamine has a molecular weight of 255.40 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,7R)-3-(4-methylphenyl)-1-adamantyl]methanamine is sourced from PubChem (CID 1377968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).