(3R,5S)-3,5-dimethyl-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]adamantan-1-amine

C27H35NO — CID 51990567

IUPAC(3R,5S)-3,5-dimethyl-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]adamantan-1-amine
SMILESCc1ccccc1COc1ccccc1CNC12CC3C[C@@](C)(C1)C[C@](C)(C3)C2
InChIInChI=1S/C27H35NO/c1-20-8-4-5-10-23(20)16-29-24-11-7-6-9-22(24)15-28-27-14-21-12-25(2,18-27)17-26(3,13-21)19-27/h4-11,21,28H,12-19H2,1-3H3/t21?,25-,26+,27?
InChIKeyHAJQHONYKMYFGL-AEXOJCPESA-N
MW389.58 g/mol
LogP6.41
Rot. Bonds6

About (3R,5S)-3,5-dimethyl-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]adamantan-1-amine

(3R,5S)-3,5-dimethyl-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]adamantan-1-amine (PubChem CID 51990567) has the molecular formula C27H35NO and a molecular weight of 389.58 g/mol. Its IUPAC name is (3R,5S)-3,5-dimethyl-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]adamantan-1-amine.

Molecular Properties

Compound Name(3R,5S)-3,5-dimethyl-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]adamantan-1-amine
PubChem CID51990567
Molecular FormulaC27H35NO
Molecular Weight389.58 g/mol
Exact Mass389.27
IUPAC Name(3R,5S)-3,5-dimethyl-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]adamantan-1-amine
SMILESCc1ccccc1COc1ccccc1CNC12CC3C[C@@](C)(C1)C[C@](C)(C3)C2
InChIInChI=1S/C27H35NO/c1-20-8-4-5-10-23(20)16-29-24-11-7-6-9-22(24)15-28-27-14-21-12-25(2,18-27)17-26(3,13-21)19-27/h4-11,21,28H,12-19H2,1-3H3/t21?,25-,26+,27?
InChIKeyHAJQHONYKMYFGL-AEXOJCPESA-N
XLogP6.41
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.58
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3,5-dimethyl-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]adamantan-1-amine?
The IUPAC name of (3R,5S)-3,5-dimethyl-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]adamantan-1-amine (CID 51990567) is (3R,5S)-3,5-dimethyl-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]adamantan-1-amine.
What is the SMILES notation for (3R,5S)-3,5-dimethyl-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]adamantan-1-amine?
The canonical SMILES for (3R,5S)-3,5-dimethyl-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]adamantan-1-amine is Cc1ccccc1COc1ccccc1CNC12CC3C[C@@](C)(C1)C[C@](C)(C3)C2.
What is the InChIKey of (3R,5S)-3,5-dimethyl-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]adamantan-1-amine?
The InChIKey is HAJQHONYKMYFGL-AEXOJCPESA-N. The full InChI is InChI=1S/C27H35NO/c1-20-8-4-5-10-23(20)16-29-24-11-7-6-9-22(24)15-28-27-14-21-12-25(2,18-27)17-26(3,13-21)19-27/h4-11,21,28H,12-19H2,1-3H3/t21?,25-,26+,27?.
What are the key properties of (3R,5S)-3,5-dimethyl-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]adamantan-1-amine?
(3R,5S)-3,5-dimethyl-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]adamantan-1-amine has a molecular weight of 389.58 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3,5-dimethyl-N-[[2-[(2-methylphenyl)methoxy]phenyl]methyl]adamantan-1-amine is sourced from PubChem (CID 51990567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).