(3S,5R)-3,5-dimethyl-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]adamantan-1-amine

C26H31N5O — CID 51988104

IUPAC(3S,5R)-3,5-dimethyl-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]adamantan-1-amine
SMILESC[C@]12CC3CC(NCc4ccc(Oc5nnnn5-c5ccccc5)cc4)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C26H31N5O/c1-24-12-20-13-25(2,16-24)18-26(14-20,17-24)27-15-19-8-10-22(11-9-19)32-23-28-29-30-31(23)21-6-4-3-5-7-21/h3-11,20,27H,12-18H2,1-2H3/t20?,24-,25+,26?
InChIKeyXOABYIMOAWAWRI-FMLGTGLNSA-N
MW429.57 g/mol
LogP5.29
Rot. Bonds6

About (3S,5R)-3,5-dimethyl-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]adamantan-1-amine

(3S,5R)-3,5-dimethyl-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]adamantan-1-amine (PubChem CID 51988104) has the molecular formula C26H31N5O and a molecular weight of 429.57 g/mol. Its IUPAC name is (3S,5R)-3,5-dimethyl-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]adamantan-1-amine.

Molecular Properties

Compound Name(3S,5R)-3,5-dimethyl-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]adamantan-1-amine
PubChem CID51988104
Molecular FormulaC26H31N5O
Molecular Weight429.57 g/mol
Exact Mass429.25
IUPAC Name(3S,5R)-3,5-dimethyl-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]adamantan-1-amine
SMILESC[C@]12CC3CC(NCc4ccc(Oc5nnnn5-c5ccccc5)cc4)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C26H31N5O/c1-24-12-20-13-25(2,16-24)18-26(14-20,17-24)27-15-19-8-10-22(11-9-19)32-23-28-29-30-31(23)21-6-4-3-5-7-21/h3-11,20,27H,12-18H2,1-2H3/t20?,24-,25+,26?
InChIKeyXOABYIMOAWAWRI-FMLGTGLNSA-N
XLogP5.29
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.57
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S,5R)-3,5-dimethyl-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]adamantan-1-amine with MolForge

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Related Compounds

2-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]ethanol;hydrochloride
CID 52991851
3-methoxy-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine;hydrochloride
CID 132902394
3-ethoxy-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]propan-1-amine;hydrochloride
CID 132904791
3,5-dimethyl-N-(pyridin-4-ylmethyl)adamantan-1-amine;dihydrochloride
CID 163325426
3-chloro-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]-4-piperidin-1-ylaniline
CID 66538781
1-phenyl-5-(4-phenylphenoxy)tetrazole
CID 2477634
2-chloro-4-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methylamino]benzoic acid
CID 66538790
(3S,5R)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3,5-dimethyladamantan-1-amine
CID 40722157
2-(1H-indol-3-yl)-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine;hydrochloride
CID 132948588
(3S,5R)-N-[[4-(diethylamino)phenyl]methyl]-3,5-dimethyladamantan-1-amine
CID 51427600
N-[[3-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]cycloheptanamine
CID 17206293
N-[[3-methoxy-4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]ethanamine
CID 17206363

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5-dimethyl-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]adamantan-1-amine?
The IUPAC name of (3S,5R)-3,5-dimethyl-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]adamantan-1-amine (CID 51988104) is (3S,5R)-3,5-dimethyl-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]adamantan-1-amine.
What is the SMILES notation for (3S,5R)-3,5-dimethyl-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]adamantan-1-amine?
The canonical SMILES for (3S,5R)-3,5-dimethyl-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]adamantan-1-amine is C[C@]12CC3CC(NCc4ccc(Oc5nnnn5-c5ccccc5)cc4)(C1)C[C@@](C)(C3)C2.
What is the InChIKey of (3S,5R)-3,5-dimethyl-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]adamantan-1-amine?
The InChIKey is XOABYIMOAWAWRI-FMLGTGLNSA-N. The full InChI is InChI=1S/C26H31N5O/c1-24-12-20-13-25(2,16-24)18-26(14-20,17-24)27-15-19-8-10-22(11-9-19)32-23-28-29-30-31(23)21-6-4-3-5-7-21/h3-11,20,27H,12-18H2,1-2H3/t20?,24-,25+,26?.
What are the key properties of (3S,5R)-3,5-dimethyl-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]adamantan-1-amine?
(3S,5R)-3,5-dimethyl-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]adamantan-1-amine has a molecular weight of 429.57 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,5-dimethyl-N-[[4-(1-phenyltetrazol-5-yl)oxyphenyl]methyl]adamantan-1-amine is sourced from PubChem (CID 51988104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).