(3S,5R)-3,5-dimethyl-N-[(2S)-2-phenylpropyl]adamantan-1-amine

C21H31N — CID 41495401

IUPAC(3S,5R)-3,5-dimethyl-N-[(2S)-2-phenylpropyl]adamantan-1-amine
SMILESC[C@H](CNC12CC3C[C@@](C)(C1)C[C@](C)(C3)C2)c1ccccc1
InChIInChI=1S/C21H31N/c1-16(18-7-5-4-6-8-18)12-22-21-11-17-9-19(2,14-21)13-20(3,10-17)15-21/h4-8,16-17,22H,9-15H2,1-3H3/t16-,17?,19-,20+,21?/m1/s1
InChIKeyMANGNMBWVLYNFB-FBKSWBLFSA-N
MW297.49 g/mol
LogP5.13
Rot. Bonds4

About (3S,5R)-3,5-dimethyl-N-[(2S)-2-phenylpropyl]adamantan-1-amine

(3S,5R)-3,5-dimethyl-N-[(2S)-2-phenylpropyl]adamantan-1-amine (PubChem CID 41495401) has the molecular formula C21H31N and a molecular weight of 297.49 g/mol. Its IUPAC name is (3S,5R)-3,5-dimethyl-N-[(2S)-2-phenylpropyl]adamantan-1-amine.

Molecular Properties

Compound Name(3S,5R)-3,5-dimethyl-N-[(2S)-2-phenylpropyl]adamantan-1-amine
PubChem CID41495401
Molecular FormulaC21H31N
Molecular Weight297.49 g/mol
Exact Mass297.25
IUPAC Name(3S,5R)-3,5-dimethyl-N-[(2S)-2-phenylpropyl]adamantan-1-amine
SMILESC[C@H](CNC12CC3C[C@@](C)(C1)C[C@](C)(C3)C2)c1ccccc1
InChIInChI=1S/C21H31N/c1-16(18-7-5-4-6-8-18)12-22-21-11-17-9-19(2,14-21)13-20(3,10-17)15-21/h4-8,16-17,22H,9-15H2,1-3H3/t16-,17?,19-,20+,21?/m1/s1
InChIKeyMANGNMBWVLYNFB-FBKSWBLFSA-N
XLogP5.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.49
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(3S,5R)-3,5-dimethyl-N-[(2R)-2-phenylpropyl]adamantan-1-amine
CID 41495399
N-benzyl-3,5-dimethyladamantan-1-amine
CID 4721832
3,5-dimethyl-N-(2-methylbutyl)adamantan-1-amine
CID 79999123
3,5-dimethyl-N-(pyridin-2-ylmethyl)adamantan-1-amine
CID 4723801
4-methyl-N-[(2S)-2-phenylpropyl]oxan-4-amine
CID 124616999
2-(3,5-dimethyl-1-adamantyl)-1-phenylethanamine
CID 79987752
(3S,5R)-N-[(3,5-dichloro-4-phenylmethoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 35698153
3,5-dimethyl-N-(1-phenylethyl)adamantane-1-carboxamide
CID 112759840
3,5-dimethyl-N-(pyridin-4-ylmethyl)adamantan-1-amine;dihydrochloride
CID 163325426
N-(cyclopropylmethyl)-3,5-dimethyladamantan-1-amine
CID 79998469
(1S)-1-[4-[5-[[[(3S,5R)-3,5-dimethyl-1-adamantyl]amino]methyl]furan-2-yl]phenyl]ethanol
CID 8638925
2-[3-(2-phenylpropylamino)azetidin-3-yl]acetic acid
CID 107143104

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5-dimethyl-N-[(2S)-2-phenylpropyl]adamantan-1-amine?
The IUPAC name of (3S,5R)-3,5-dimethyl-N-[(2S)-2-phenylpropyl]adamantan-1-amine (CID 41495401) is (3S,5R)-3,5-dimethyl-N-[(2S)-2-phenylpropyl]adamantan-1-amine.
What is the SMILES notation for (3S,5R)-3,5-dimethyl-N-[(2S)-2-phenylpropyl]adamantan-1-amine?
The canonical SMILES for (3S,5R)-3,5-dimethyl-N-[(2S)-2-phenylpropyl]adamantan-1-amine is C[C@H](CNC12CC3C[C@@](C)(C1)C[C@](C)(C3)C2)c1ccccc1.
What is the InChIKey of (3S,5R)-3,5-dimethyl-N-[(2S)-2-phenylpropyl]adamantan-1-amine?
The InChIKey is MANGNMBWVLYNFB-FBKSWBLFSA-N. The full InChI is InChI=1S/C21H31N/c1-16(18-7-5-4-6-8-18)12-22-21-11-17-9-19(2,14-21)13-20(3,10-17)15-21/h4-8,16-17,22H,9-15H2,1-3H3/t16-,17?,19-,20+,21?/m1/s1.
What are the key properties of (3S,5R)-3,5-dimethyl-N-[(2S)-2-phenylpropyl]adamantan-1-amine?
(3S,5R)-3,5-dimethyl-N-[(2S)-2-phenylpropyl]adamantan-1-amine has a molecular weight of 297.49 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,5-dimethyl-N-[(2S)-2-phenylpropyl]adamantan-1-amine is sourced from PubChem (CID 41495401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).