(1S)-2-[azido(phenyl)methyl]-1,5-dichloroadamantane

C17H19Cl2N3 — CID 175451297

IUPAC(1S)-2-[azido(phenyl)methyl]-1,5-dichloroadamantane
SMILES[N-]=[N+]=NC(c1ccccc1)C1C2CC3CC(Cl)(C2)C[C@@]1(Cl)C3
InChIInChI=1S/C17H19Cl2N3/c18-16-7-11-6-13(9-16)14(17(19,8-11)10-16)15(21-22-20)12-4-2-1-3-5-12/h1-5,11,13-15H,6-10H2/t11?,13?,14?,15?,16?,17-/m0/s1
InChIKeyUFPMZUHFVDTJCP-OMAKDCHFSA-N
MW336.27 g/mol
LogP5.83
Rot. Bonds3

About (1S)-2-[azido(phenyl)methyl]-1,5-dichloroadamantane

(1S)-2-[azido(phenyl)methyl]-1,5-dichloroadamantane (PubChem CID 175451297) has the molecular formula C17H19Cl2N3 and a molecular weight of 336.27 g/mol. Its IUPAC name is (1S)-2-[azido(phenyl)methyl]-1,5-dichloroadamantane.

Molecular Properties

Compound Name(1S)-2-[azido(phenyl)methyl]-1,5-dichloroadamantane
PubChem CID175451297
Molecular FormulaC17H19Cl2N3
Molecular Weight336.27 g/mol
Exact Mass335.10
IUPAC Name(1S)-2-[azido(phenyl)methyl]-1,5-dichloroadamantane
SMILES[N-]=[N+]=NC(c1ccccc1)C1C2CC3CC(Cl)(C2)C[C@@]1(Cl)C3
InChIInChI=1S/C17H19Cl2N3/c18-16-7-11-6-13(9-16)14(17(19,8-11)10-16)15(21-22-20)12-4-2-1-3-5-12/h1-5,11,13-15H,6-10H2/t11?,13?,14?,15?,16?,17-/m0/s1
InChIKeyUFPMZUHFVDTJCP-OMAKDCHFSA-N
XLogP5.83
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.27
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(1S,2R,3S,5S,7S)-2-[(R)-azido(phenyl)methyl]-1,5-dichloroadamantane
CID 146620195
(1S)-2-[azido(phenyl)methyl]-5-chloroadamantan-1-ol
CID 175451294
(1R,2S,3R,5R,7R)-2-[azido(phenyl)methyl]-5-chloroadamantan-1-ol
CID 135389616
N-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]benzenesulfonamide
CID 142441727
(1S,3S,5S,7S)-2-[(R)-azido(phenyl)methyl]-5-methoxyadamantan-1-ol
CID 146624257
[2-[[[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]amino]-2-oxoethyl] carbamate
CID 175009678
N-[(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethyl]pyridine-2-carboxamide
CID 146672003
(1R,2R,3R,5R,7R)-5-chloro-2-(1-phenylethyl)adamantan-1-ol
CID 10017134
(1R,2R,3R,5R,7R)-5-chloro-2-[(1S)-1-phenylethyl]adamantan-1-ol
CID 101262701
N-[(R)-[(1S,2R,3S,5S,7R)-1,5-dichloro-2-adamantyl]-phenylmethyl]-2-prop-2-ynoxyacetamide
CID 142441199
N-[(R)-[(1S,2R,3S,5S,7S)-5-chloro-1-hydroxy-2-adamantyl]-phenylmethyl]acetamide
CID 142524668
(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethanamine;methane;methyl N-[(R)-[(1S,2R,5S,7S)-1,5-dichloro-2-adamantyl]-phenylmethyl]carbamate;oxolane
CID 157247670

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[azido(phenyl)methyl]-1,5-dichloroadamantane?
The IUPAC name of (1S)-2-[azido(phenyl)methyl]-1,5-dichloroadamantane (CID 175451297) is (1S)-2-[azido(phenyl)methyl]-1,5-dichloroadamantane.
What is the SMILES notation for (1S)-2-[azido(phenyl)methyl]-1,5-dichloroadamantane?
The canonical SMILES for (1S)-2-[azido(phenyl)methyl]-1,5-dichloroadamantane is [N-]=[N+]=NC(c1ccccc1)C1C2CC3CC(Cl)(C2)C[C@@]1(Cl)C3.
What is the InChIKey of (1S)-2-[azido(phenyl)methyl]-1,5-dichloroadamantane?
The InChIKey is UFPMZUHFVDTJCP-OMAKDCHFSA-N. The full InChI is InChI=1S/C17H19Cl2N3/c18-16-7-11-6-13(9-16)14(17(19,8-11)10-16)15(21-22-20)12-4-2-1-3-5-12/h1-5,11,13-15H,6-10H2/t11?,13?,14?,15?,16?,17-/m0/s1.
What are the key properties of (1S)-2-[azido(phenyl)methyl]-1,5-dichloroadamantane?
(1S)-2-[azido(phenyl)methyl]-1,5-dichloroadamantane has a molecular weight of 336.27 g/mol, XLogP of 5.83, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[azido(phenyl)methyl]-1,5-dichloroadamantane is sourced from PubChem (CID 175451297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).